2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid

C22H21FN2O3 — CID 166128259

IUPAC2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid
SMILESCCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIInChI=1S/C22H21FN2O3/c1-2-28-15-10-18(23)20-19(11-15)24-12-25-21(20)14-7-8-16(22(26)27)17(9-14)13-5-3-4-6-13/h7-13H,2-6H2,1H3,(H,26,27)
InChIKeyVAYOUJHNIZVWCA-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.19
Rot. Bonds5

About 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid

2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid (PubChem CID 166128259) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid
PubChem CID166128259
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid
SMILESCCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIInChI=1S/C22H21FN2O3/c1-2-28-15-10-18(23)20-19(11-15)24-12-25-21(20)14-7-8-16(22(26)27)17(9-14)13-5-3-4-6-13/h7-13H,2-6H2,1H3,(H,26,27)
InChIKeyVAYOUJHNIZVWCA-UHFFFAOYSA-N
XLogP5.19
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.19
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-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid (CID 166128259) is 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid is CCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1.
What is the InChIKey of 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid?
The InChIKey is VAYOUJHNIZVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-2-28-15-10-18(23)20-19(11-15)24-12-25-21(20)14-7-8-16(22(26)27)17(9-14)13-5-3-4-6-13/h7-13H,2-6H2,1H3,(H,26,27).
What are the key properties of 2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid?
2-cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 5.19, 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-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid is sourced from PubChem (CID 166128259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).