4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid

C15H8ClFN2O2 — CID 22031248

IUPAC4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3ccc(Cl)cc23)cc1F
InChIInChI=1S/C15H8ClFN2O2/c16-9-2-4-13-11(6-9)14(19-7-18-13)8-1-3-10(15(20)21)12(17)5-8/h1-7H,(H,20,21)
InChIKeyPEPCHKOPRHYNIK-UHFFFAOYSA-N
MW302.69 g/mol
LogP3.79
Rot. Bonds2

About 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid

4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid (PubChem CID 22031248) has the molecular formula C15H8ClFN2O2 and a molecular weight of 302.69 g/mol. Its IUPAC name is 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid
PubChem CID22031248
Molecular FormulaC15H8ClFN2O2
Molecular Weight302.69 g/mol
Exact Mass302.03
IUPAC Name4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3ccc(Cl)cc23)cc1F
InChIInChI=1S/C15H8ClFN2O2/c16-9-2-4-13-11(6-9)14(19-7-18-13)8-1-3-10(15(20)21)12(17)5-8/h1-7H,(H,20,21)
InChIKeyPEPCHKOPRHYNIK-UHFFFAOYSA-N
XLogP3.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid (CID 22031248) is 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid is O=C(O)c1ccc(-c2ncnc3ccc(Cl)cc23)cc1F.
What is the InChIKey of 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid?
The InChIKey is PEPCHKOPRHYNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O2/c16-9-2-4-13-11(6-9)14(19-7-18-13)8-1-3-10(15(20)21)12(17)5-8/h1-7H,(H,20,21).
What are the key properties of 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid?
4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid has a molecular weight of 302.69 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloroquinazolin-4-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 22031248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).