(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

C20H15ClN2O3 — CID 25408198

IUPAC(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(O)c(O)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O3/c21-13-6-8-14(9-7-13)23-19(12-5-10-17(24)18(25)11-12)22-16-4-2-1-3-15(16)20(23)26/h1-11,19,22,24-25H/t19-/m0/s1
InChIKeyFLOLNFFZBVGROL-IBGZPJMESA-N
MW366.80 g/mol
LogP4.52
Rot. Bonds2

About (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 25408198) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID25408198
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(O)c(O)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O3/c21-13-6-8-14(9-7-13)23-19(12-5-10-17(24)18(25)11-12)22-16-4-2-1-3-15(16)20(23)26/h1-11,19,22,24-25H/t19-/m0/s1
InChIKeyFLOLNFFZBVGROL-IBGZPJMESA-N
XLogP4.52
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (CID 25408198) is (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc(O)c(O)c2)N1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is FLOLNFFZBVGROL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-13-6-8-14(9-7-13)23-19(12-5-10-17(24)18(25)11-12)22-16-4-2-1-3-15(16)20(23)26/h1-11,19,22,24-25H/t19-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 366.80 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25408198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).