(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one

C32H30N2O3 — CID 126182026

IUPAC(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
SMILESC=CCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H30N2O3/c1-4-20-37-29-19-16-25(21-30(29)36-3)31-33(22-24-10-6-5-7-11-24)28-13-9-8-12-27(28)32(35)34(31)26-17-14-23(2)15-18-26/h4-19,21,31H,1,20,22H2,2-3H3/t31-/m0/s1
InChIKeyBTCSEMLISAKPIJ-HKBQPEDESA-N
MW490.60 g/mol
LogP6.93
Rot. Bonds8

About (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one

(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one (PubChem CID 126182026) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
PubChem CID126182026
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
SMILESC=CCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H30N2O3/c1-4-20-37-29-19-16-25(21-30(29)36-3)31-33(22-24-10-6-5-7-11-24)28-13-9-8-12-27(28)32(35)34(31)26-17-14-23(2)15-18-26/h4-19,21,31H,1,20,22H2,2-3H3/t31-/m0/s1
InChIKeyBTCSEMLISAKPIJ-HKBQPEDESA-N
XLogP6.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
CID 126175982
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
CID 126187977
(2R)-1-benzyl-2-(3,4-dichlorophenyl)-3-phenyl-2H-quinazolin-4-one
CID 126346502
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126174635
(2S)-2-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 40790488
(2R)-1-benzyl-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-phenyl-2H-quinazolin-4-one
CID 126351888
1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3413873

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one?
The IUPAC name of (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one (CID 126182026) is (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one is C=CCOc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one?
The InChIKey is BTCSEMLISAKPIJ-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30N2O3/c1-4-20-37-29-19-16-25(21-30(29)36-3)31-33(22-24-10-6-5-7-11-24)28-13-9-8-12-27(28)32(35)34(31)26-17-14-23(2)15-18-26/h4-19,21,31H,1,20,22H2,2-3H3/t31-/m0/s1.
What are the key properties of (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one?
(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one has a molecular weight of 490.60 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one is sourced from PubChem (CID 126182026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).