2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid

C115H141Cl4F2N17O32 — CID 160914986

IUPAC2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid
SMILESC.C1COCCN1.CCCCOc1cc(C(=O)O)c(N)cc1OC.CCCCOc1cc(C=O)c([N+](=O)[O-])cc1OC.CCCCOc1cc2c(=O)[nH]cnc2cc1OC.CCCCOc1cc2c(Cl)ncnc2cc1OC.COc1cc([N+](=O)[O-])c(C=O)cc1O.COc1cc2ncnc(Cl)c2cc1OCCCN1CCOCC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.COc1ccc(C=O)cc1O.Nc1ccc(F)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C22H24ClFN4O3.C16H20ClN3O3.C13H15ClN2O2.C13H16N2O3.C12H15NO5.C12H17NO4.C8H7NO5.C8H8O3.C6H5ClFN.C4H9NO.CH4.HNO3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-21-14-10-13-12(16(17)19-11-18-13)9-15(14)23-6-2-3-20-4-7-22-8-5-20;1-3-4-5-18-12-6-9-10(7-11(12)17-2)15-8-16-13(9)14;1-3-4-5-18-12-6-9-10(7-11(12)17-2)14-8-15-13(9)16;1-3-4-5-18-12-6-9(8-14)10(13(15)16)7-11(12)17-2;1-3-4-5-17-11-6-8(12(14)15)9(13)7-10(11)16-2;1-14-8-3-6(9(12)13)5(4-10)2-7(8)11;1-11-8-3-2-6(5-9)4-7(8)10;7-5-3-4(9)1-2-6(5)8;1-3-6-4-2-5-1;;2-1(3)4/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);9-11H,2-8H2,1H3;6-8H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3,(H,14,15,16);6-8H,3-5H2,1-2H3;6-7H,3-5,13H2,1-2H3,(H,14,15);2-4,11H,1H3;2-5,10H,1H3;1-3H,9H2;5H,1-4H2;1H4;(H,2,3,4)
InChIKeyXHYWJSXUURYUNT-UHFFFAOYSA-N
MW2453.29 g/mol
LogP21.29
Rot. Bonds42

About 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid

2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid (PubChem CID 160914986) has the molecular formula C115H141Cl4F2N17O32 and a molecular weight of 2453.29 g/mol. Its IUPAC name is 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid.

Molecular Properties

Compound Name2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid
PubChem CID160914986
Molecular FormulaC115H141Cl4F2N17O32
Molecular Weight2453.29 g/mol
Exact Mass2449.87
IUPAC Name2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid
SMILESC.C1COCCN1.CCCCOc1cc(C(=O)O)c(N)cc1OC.CCCCOc1cc(C=O)c([N+](=O)[O-])cc1OC.CCCCOc1cc2c(=O)[nH]cnc2cc1OC.CCCCOc1cc2c(Cl)ncnc2cc1OC.COc1cc([N+](=O)[O-])c(C=O)cc1O.COc1cc2ncnc(Cl)c2cc1OCCCN1CCOCC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.COc1ccc(C=O)cc1O.Nc1ccc(F)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C22H24ClFN4O3.C16H20ClN3O3.C13H15ClN2O2.C13H16N2O3.C12H15NO5.C12H17NO4.C8H7NO5.C8H8O3.C6H5ClFN.C4H9NO.CH4.HNO3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-21-14-10-13-12(16(17)19-11-18-13)9-15(14)23-6-2-3-20-4-7-22-8-5-20;1-3-4-5-18-12-6-9-10(7-11(12)17-2)15-8-16-13(9)14;1-3-4-5-18-12-6-9-10(7-11(12)17-2)14-8-15-13(9)16;1-3-4-5-18-12-6-9(8-14)10(13(15)16)7-11(12)17-2;1-3-4-5-17-11-6-8(12(14)15)9(13)7-10(11)16-2;1-14-8-3-6(9(12)13)5(4-10)2-7(8)11;1-11-8-3-2-6(5-9)4-7(8)10;7-5-3-4(9)1-2-6(5)8;1-3-6-4-2-5-1;;2-1(3)4/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);9-11H,2-8H2,1H3;6-8H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3,(H,14,15,16);6-8H,3-5H2,1-2H3;6-7H,3-5,13H2,1-2H3,(H,14,15);2-4,11H,1H3;2-5,10H,1H3;1-3H,9H2;5H,1-4H2;1H4;(H,2,3,4)
InChIKeyXHYWJSXUURYUNT-UHFFFAOYSA-N
XLogP21.29
TPSA641.20 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds42
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002453.29
LogP ≤ 521.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid with MolForge

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Related Compounds

butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
CID 160564380
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074
4-chloro-6-methoxy-7-phenylmethoxyquinazoline;methane;6-methoxy-7-phenylmethoxy-3H-quinazolin-4-one;methyl 2-amino-5-methoxy-4-phenylmethoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 158662999

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid?
The IUPAC name of 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid (CID 160914986) is 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid.
What is the SMILES notation for 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid?
The canonical SMILES for 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid is C.C1COCCN1.CCCCOc1cc(C(=O)O)c(N)cc1OC.CCCCOc1cc(C=O)c([N+](=O)[O-])cc1OC.CCCCOc1cc2c(=O)[nH]cnc2cc1OC.CCCCOc1cc2c(Cl)ncnc2cc1OC.COc1cc([N+](=O)[O-])c(C=O)cc1O.COc1cc2ncnc(Cl)c2cc1OCCCN1CCOCC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.COc1ccc(C=O)cc1O.Nc1ccc(F)c(Cl)c1.O=[N+]([O-])O.
What is the InChIKey of 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid?
The InChIKey is XHYWJSXUURYUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3.C16H20ClN3O3.C13H15ClN2O2.C13H16N2O3.C12H15NO5.C12H17NO4.C8H7NO5.C8H8O3.C6H5ClFN.C4H9NO.CH4.HNO3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-21-14-10-13-12(16(17)19-11-18-13)9-15(14)23-6-2-3-20-4-7-22-8-5-20;1-3-4-5-18-12-6-9-10(7-11(12)17-2)15-8-16-13(9)14;1-3-4-5-18-12-6-9-10(7-11(12)17-2)14-8-15-13(9)16;1-3-4-5-18-12-6-9(8-14)10(13(15)16)7-11(12)17-2;1-3-4-5-17-11-6-8(12(14)15)9(13)7-10(11)16-2;1-14-8-3-6(9(12)13)5(4-10)2-7(8)11;1-11-8-3-2-6(5-9)4-7(8)10;7-5-3-4(9)1-2-6(5)8;1-3-6-4-2-5-1;;2-1(3)4/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);9-11H,2-8H2,1H3;6-8H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3,(H,14,15,16);6-8H,3-5H2,1-2H3;6-7H,3-5,13H2,1-2H3,(H,14,15);2-4,11H,1H3;2-5,10H,1H3;1-3H,9H2;5H,1-4H2;1H4;(H,2,3,4).
What are the key properties of 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid?
2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid has a molecular weight of 2453.29 g/mol, XLogP of 21.29, 42 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butoxy-4-methoxybenzoic acid;6-butoxy-4-chloro-7-methoxyquinazoline;5-butoxy-4-methoxy-2-nitrobenzaldehyde;6-butoxy-7-methoxy-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]morpholine;3-hydroxy-4-methoxybenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde;methane;morpholine;nitric acid is sourced from PubChem (CID 160914986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).