(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one

C21H18N2O3 — CID 9007397

IUPAC(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H18N2O3/c1-13-6-9-15(10-7-13)23-20(14-8-11-18(24)19(25)12-14)22-17-5-3-2-4-16(17)21(23)26/h2-12,20,22,24-25H,1H3/t20-/m1/s1
InChIKeyPKJPBHGBDCLZAJ-HXUWFJFHSA-N
MW346.39 g/mol
LogP4.18
Rot. Bonds2

About (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one

(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007397) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007397
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H18N2O3/c1-13-6-9-15(10-7-13)23-20(14-8-11-18(24)19(25)12-14)22-17-5-3-2-4-16(17)21(23)26/h2-12,20,22,24-25H,1H3/t20-/m1/s1
InChIKeyPKJPBHGBDCLZAJ-HXUWFJFHSA-N
XLogP4.18
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 25408198
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625
(2S)-3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7331947
3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 3112058
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 712104
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 17421173
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 23323162
(2S)-3-(4-fluorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007309
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
3-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 2853469
(2S)-3-(4-methylphenyl)-2-(4-morpholin-4-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 25363719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one (CID 9007397) is (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is PKJPBHGBDCLZAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13-6-9-15(10-7-13)23-20(14-8-11-18(24)19(25)12-14)22-17-5-3-2-4-16(17)21(23)26/h2-12,20,22,24-25H,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).