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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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).