4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid

C24H22N2O4 — CID 9007070

IUPAC4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
SMILESCOc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-30-19-12-6-16(7-13-19)14-15-26-22(17-8-10-18(11-9-17)24(28)29)25-21-5-3-2-4-20(21)23(26)27/h2-13,22,25H,14-15H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyQHMWCQRACHNYKU-QFIPXVFZSA-N
MW402.45 g/mol
LogP4.20
Rot. Bonds6

About 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid

4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid (PubChem CID 9007070) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
PubChem CID9007070
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
SMILESCOc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-30-19-12-6-16(7-13-19)14-15-26-22(17-8-10-18(11-9-17)24(28)29)25-21-5-3-2-4-20(21)23(26)27/h2-13,22,25H,14-15H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyQHMWCQRACHNYKU-QFIPXVFZSA-N
XLogP4.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid with MolForge

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 9007084
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
N-[2-(4-methoxyphenyl)ethyl]-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetamide
CID 52905272
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9006783
methyl 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetate
CID 784677
(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 9007058
methyl 4-[(2S)-4-oxo-3-propyl-1,2-dihydroquinazolin-2-yl]benzoate
CID 9008981
N-(4-acetamidophenyl)-3-[(2R)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]propanamide
CID 52899449
(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 41328394
4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 17409789
2-[4-(2-methoxyethoxy)phenyl]-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 54778826

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid (CID 9007070) is 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid is COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid?
The InChIKey is QHMWCQRACHNYKU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-30-19-12-6-16(7-13-19)14-15-26-22(17-8-10-18(11-9-17)24(28)29)25-21-5-3-2-4-20(21)23(26)27/h2-13,22,25H,14-15H2,1H3,(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid?
4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid is sourced from PubChem (CID 9007070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).