2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid

C22H22N2O3 — CID 166128272

IUPAC2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
SMILESCCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIInChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
InChIKeyLIZGTJPPOJGDHW-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.05
Rot. Bonds5

About 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid

2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid (PubChem CID 166128272) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
PubChem CID166128272
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
SMILESCCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIInChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
InChIKeyLIZGTJPPOJGDHW-UHFFFAOYSA-N
XLogP5.05
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid (CID 166128272) is 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid is CCOc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1.
What is the InChIKey of 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid?
The InChIKey is LIZGTJPPOJGDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26).
What are the key properties of 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid?
2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid is sourced from PubChem (CID 166128272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).