(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one

C25H26N2O4 — CID 9007058

IUPAC(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
SMILESCCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccc(OC)cc2)c1O
InChIInChI=1S/C25H26N2O4/c1-3-31-22-10-6-8-20(23(22)28)24-26-21-9-5-4-7-19(21)25(29)27(24)16-15-17-11-13-18(30-2)14-12-17/h4-14,24,26,28H,3,15-16H2,1-2H3/t24-/m1/s1
InChIKeyANMXIYXSKSNQHC-XMMPIXPASA-N
MW418.49 g/mol
LogP4.61
Rot. Bonds7

About (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9007058) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
PubChem CID9007058
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
SMILESCCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccc(OC)cc2)c1O
InChIInChI=1S/C25H26N2O4/c1-3-31-22-10-6-8-20(23(22)28)24-26-21-9-5-4-7-19(21)25(29)27(24)16-15-17-11-13-18(30-2)14-12-17/h4-14,24,26,28H,3,15-16H2,1-2H3/t24-/m1/s1
InChIKeyANMXIYXSKSNQHC-XMMPIXPASA-N
XLogP4.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009018
(2S)-2-(2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009021
(2S)-2-(3,5-dimethoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 9007084
4-[(2S)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9007070
(2R)-2-naphthalen-1-yl-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 2414793
(2S)-2-(2,3-dimethoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009187
(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 41328394
3-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3245937
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
2-(2-butoxyphenyl)-3-butyl-1,2-dihydroquinazolin-4-one
CID 54778916
(2S)-2-(2,4-dihydroxyphenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 9007221
(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one (CID 9007058) is (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one is CCOc1cccc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccc(OC)cc2)c1O.
What is the InChIKey of (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is ANMXIYXSKSNQHC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26N2O4/c1-3-31-22-10-6-8-20(23(22)28)24-26-21-9-5-4-7-19(21)25(29)27(24)16-15-17-11-13-18(30-2)14-12-17/h4-14,24,26,28H,3,15-16H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 418.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).