2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid

C17H10Cl3N3O4 — CID 88970027

IUPAC2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)c(NC(=O)c2cccc3c(Cl)ncnc23)c1Cl
InChIInChI=1S/C17H10Cl3N3O4/c1-27-10-5-9(17(25)26)11(18)14(12(10)19)23-16(24)8-4-2-3-7-13(8)21-6-22-15(7)20/h2-6H,1H3,(H,23,24)(H,25,26)
InChIKeyWHJNTPFQGDRPIL-UHFFFAOYSA-N
MW426.64 g/mol
LogP4.55
Rot. Bonds4

About 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid

2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 88970027) has the molecular formula C17H10Cl3N3O4 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID88970027
Molecular FormulaC17H10Cl3N3O4
Molecular Weight426.64 g/mol
Exact Mass424.97
IUPAC Name2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)c(NC(=O)c2cccc3c(Cl)ncnc23)c1Cl
InChIInChI=1S/C17H10Cl3N3O4/c1-27-10-5-9(17(25)26)11(18)14(12(10)19)23-16(24)8-4-2-3-7-13(8)21-6-22-15(7)20/h2-6H,1H3,(H,23,24)(H,25,26)
InChIKeyWHJNTPFQGDRPIL-UHFFFAOYSA-N
XLogP4.55
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[2,6-dichloro-3-(dimethylcarbamoyl)-5-methoxyphenyl]quinazoline-8-carboxamide
CID 25182203
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
4-chloro-8-methoxyquinoline-3-carboxylic acid;hydrochloride
CID 67617550
4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide
CID 89372867
8-methoxyquinazoline-4-carboxylic acid
CID 105455920
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
CID 86675694
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
4-(methylamino)quinazoline-8-carboxylic acid
CID 71208033
methyl 2-chloro-3-methoxybenzoate
CID 10262208
5-(2,6-dichloro-3,5-dimethoxyphenyl)quinoline-8-carboxylic acid;sulfuryl dichloride
CID 87202475
2-bromo-N-(4,6-dichloropyrimidin-5-yl)-3-methylbenzamide
CID 114074346

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid (CID 88970027) is 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(Cl)c(NC(=O)c2cccc3c(Cl)ncnc23)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is WHJNTPFQGDRPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3N3O4/c1-27-10-5-9(17(25)26)11(18)14(12(10)19)23-16(24)8-4-2-3-7-13(8)21-6-22-15(7)20/h2-6H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid?
2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 426.64 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 88970027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).