2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid

C24H22N2O4 — CID 9006605

IUPAC2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
SMILESCc1ccc(CN2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-16-6-8-17(9-7-16)14-26-23(25-21-5-3-2-4-20(21)24(26)29)18-10-12-19(13-11-18)30-15-22(27)28/h2-13,23,25H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyUTRBDPOLTADKFV-QHCPKHFHSA-N
MW402.45 g/mol
LogP4.23
Rot. Bonds6

About 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid

2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid (PubChem CID 9006605) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
PubChem CID9006605
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
SMILESCc1ccc(CN2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-16-6-8-17(9-7-16)14-26-23(25-21-5-3-2-4-20(21)24(26)29)18-10-12-19(13-11-18)30-15-22(27)28/h2-13,23,25H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyUTRBDPOLTADKFV-QHCPKHFHSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 17478602
3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780093
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
2-(4-methylphenoxy)-N-[2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetamide
CID 18886992
3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779649
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9006783
2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
2-[4-[2-methyl-3-[(4-methylphenyl)methyl]-4-oxo-1H-quinazolin-2-yl]phenoxy]acetic acid
CID 3978371
2-[4-[(2R)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxo-1H-quinazolin-2-yl]phenoxy]acetic acid
CID 2094101
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 40972413
(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006565

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid (CID 9006605) is 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid is Cc1ccc(CN2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The InChIKey is UTRBDPOLTADKFV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16-6-8-17(9-7-16)14-26-23(25-21-5-3-2-4-20(21)24(26)29)18-10-12-19(13-11-18)30-15-22(27)28/h2-13,23,25H,14-15H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 9006605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).