methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

C40H40BrClFN3O10 — CID 162108078

IUPACmethyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(C(C)Br)c2oc(N3CCOCC3)cc(=O)c2c1.COC(=O)c1cc(C(C)Nc2cccc(Cl)c2F)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C23H22ClFN2O5.C17H18BrNO5/c1-13(26-18-5-3-4-17(24)21(18)25)15-10-14(23(29)30-2)11-16-19(28)12-20(32-22(15)16)27-6-8-31-9-7-27;1-10(18)12-7-11(17(21)22-2)8-13-14(20)9-15(24-16(12)13)19-3-5-23-6-4-19/h3-5,10-13,26H,6-9H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyZFTTVUZNEWBCGG-UHFFFAOYSA-N
MW857.13 g/mol
LogP7.25
Rot. Bonds8

About methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate

methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (PubChem CID 162108078) has the molecular formula C40H40BrClFN3O10 and a molecular weight of 857.13 g/mol. Its IUPAC name is methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
PubChem CID162108078
Molecular FormulaC40H40BrClFN3O10
Molecular Weight857.13 g/mol
Exact Mass855.16
IUPAC Namemethyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
SMILESCOC(=O)c1cc(C(C)Br)c2oc(N3CCOCC3)cc(=O)c2c1.COC(=O)c1cc(C(C)Nc2cccc(Cl)c2F)c2oc(N3CCOCC3)cc(=O)c2c1
InChIInChI=1S/C23H22ClFN2O5.C17H18BrNO5/c1-13(26-18-5-3-4-17(24)21(18)25)15-10-14(23(29)30-2)11-16-19(28)12-20(32-22(15)16)27-6-8-31-9-7-27;1-10(18)12-7-11(17(21)22-2)8-13-14(20)9-15(24-16(12)13)19-3-5-23-6-4-19/h3-5,10-13,26H,6-9H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyZFTTVUZNEWBCGG-UHFFFAOYSA-N
XLogP7.25
TPSA149.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.13
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate with MolForge

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Related Compounds

methyl 8-[2-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 67194705
8-[1-(3-chloro-4-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylic acid
CID 58235047
8-[1-(3,5-difluoroanilino)ethyl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58235053
8-(1-bromoethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
CID 160531552
methyl 8-[1-(3-fluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 89051670
methyl 2-morpholin-4-yl-4-oxo-8-(1H-pyrrol-2-yl)chromene-6-carboxylate
CID 174712994
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
8-(1-bromoethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;8-[1-(3,4-difluoro-N-methylanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide;hydrobromide
CID 159192367
methyl 8-[1-(4-methylphenyl)pyrrolidin-2-yl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate
CID 123542059
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398

Frequently Asked Questions

What is the IUPAC name of methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The IUPAC name of methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate (CID 162108078) is methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate.
What is the SMILES notation for methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The canonical SMILES for methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is COC(=O)c1cc(C(C)Br)c2oc(N3CCOCC3)cc(=O)c2c1.COC(=O)c1cc(C(C)Nc2cccc(Cl)c2F)c2oc(N3CCOCC3)cc(=O)c2c1.
What is the InChIKey of methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
The InChIKey is ZFTTVUZNEWBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5.C17H18BrNO5/c1-13(26-18-5-3-4-17(24)21(18)25)15-10-14(23(29)30-2)11-16-19(28)12-20(32-22(15)16)27-6-8-31-9-7-27;1-10(18)12-7-11(17(21)22-2)8-13-14(20)9-15(24-16(12)13)19-3-5-23-6-4-19/h3-5,10-13,26H,6-9H2,1-2H3;7-10H,3-6H2,1-2H3.
What are the key properties of methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate?
methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate has a molecular weight of 857.13 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1-bromoethyl)-2-morpholin-4-yl-4-oxochromene-6-carboxylate;methyl 8-[1-(3-chloro-2-fluoroanilino)ethyl]-2-morpholin-4-yl-4-oxochromene-6-carboxylate is sourced from PubChem (CID 162108078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).