2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C43H40Cl4N6O6 — CID 158713602

IUPAC2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCCl)c(C)cc34)cc2Cl)no1.Cc1cc2c(Oc3ccc(N)c(Cl)c3)ncnc2cc1OCCCCl
InChIInChI=1S/C25H23Cl2N3O4.C18H17Cl2N3O2/c1-15-8-21-23(13-24(15)32-7-3-6-26)28-14-29-25(21)33-20-5-4-17(22(27)12-20)10-19(31)11-18-9-16(2)34-30-18;1-11-7-13-16(9-17(11)24-6-2-5-19)22-10-23-18(13)25-12-3-4-15(21)14(20)8-12/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3;3-4,7-10H,2,5-6,21H2,1H3
InChIKeyIJAMPYPKESTEHH-UHFFFAOYSA-N
MW878.64 g/mol
LogP11.02
Rot. Bonds16

About 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 158713602) has the molecular formula C43H40Cl4N6O6 and a molecular weight of 878.64 g/mol. Its IUPAC name is 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
PubChem CID158713602
Molecular FormulaC43H40Cl4N6O6
Molecular Weight878.64 g/mol
Exact Mass876.18
IUPAC Name2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCCl)c(C)cc34)cc2Cl)no1.Cc1cc2c(Oc3ccc(N)c(Cl)c3)ncnc2cc1OCCCCl
InChIInChI=1S/C25H23Cl2N3O4.C18H17Cl2N3O2/c1-15-8-21-23(13-24(15)32-7-3-6-26)28-14-29-25(21)33-20-5-4-17(22(27)12-20)10-19(31)11-18-9-16(2)34-30-18;1-11-7-13-16(9-17(11)24-6-2-5-19)22-10-23-18(13)25-12-3-4-15(21)14(20)8-12/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3;3-4,7-10H,2,5-6,21H2,1H3
InChIKeyIJAMPYPKESTEHH-UHFFFAOYSA-N
XLogP11.02
TPSA157.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.64
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The IUPAC name of 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 158713602) is 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.
What is the SMILES notation for 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The canonical SMILES for 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is Cc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCCl)c(C)cc34)cc2Cl)no1.Cc1cc2c(Oc3ccc(N)c(Cl)c3)ncnc2cc1OCCCCl.
What is the InChIKey of 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The InChIKey is IJAMPYPKESTEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4.C18H17Cl2N3O2/c1-15-8-21-23(13-24(15)32-7-3-6-26)28-14-29-25(21)33-20-5-4-17(22(27)12-20)10-19(31)11-18-9-16(2)34-30-18;1-11-7-13-16(9-17(11)24-6-2-5-19)22-10-23-18(13)25-12-3-4-15(21)14(20)8-12/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3;3-4,7-10H,2,5-6,21H2,1H3.
What are the key properties of 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 878.64 g/mol, XLogP of 11.02, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyaniline;1-[2-chloro-4-[7-(3-chloropropoxy)-6-methylquinazolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 158713602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).