2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid

C16H11ClN2O3 — CID 135460608

IUPAC2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C16H11ClN2O3/c17-10-5-6-12-13(8-10)18-14(19-15(12)20)7-9-3-1-2-4-11(9)16(21)22/h1-6,8H,7H2,(H,21,22)(H,18,19,20)
InChIKeyAWIRDPZXTHWKEF-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.87
Rot. Bonds3

About 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid

2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid (PubChem CID 135460608) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid
PubChem CID135460608
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C16H11ClN2O3/c17-10-5-6-12-13(8-10)18-14(19-15(12)20)7-9-3-1-2-4-11(9)16(21)22/h1-6,8H,7H2,(H,21,22)(H,18,19,20)
InChIKeyAWIRDPZXTHWKEF-UHFFFAOYSA-N
XLogP2.87
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid (CID 135460608) is 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid is O=C(O)c1ccccc1Cc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid?
The InChIKey is AWIRDPZXTHWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-10-5-6-12-13(8-10)18-14(19-15(12)20)7-9-3-1-2-4-11(9)16(21)22/h1-6,8H,7H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid?
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 135460608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).