[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate

C30H23N3O4 — CID 126138028

IUPAC[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H23N3O4/c1-2-36-27-19-21(17-18-26(27)37-30(35)23-13-7-4-8-14-23)20-31-33-28(22-11-5-3-6-12-22)32-25-16-10-9-15-24(25)29(33)34/h3-20H,2H2,1H3
InChIKeyWQMGYYWQHLKMDF-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.56
Rot. Bonds7

About [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate

[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate (PubChem CID 126138028) has the molecular formula C30H23N3O4 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
PubChem CID126138028
Molecular FormulaC30H23N3O4
Molecular Weight489.53 g/mol
Exact Mass489.17
IUPAC Name[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H23N3O4/c1-2-36-27-19-21(17-18-26(27)37-30(35)23-13-7-4-8-14-23)20-31-33-28(22-11-5-3-6-12-22)32-25-16-10-9-15-24(25)29(33)34/h3-20H,2H2,1H3
InChIKeyWQMGYYWQHLKMDF-UHFFFAOYSA-N
XLogP5.56
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126152218
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126143819
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126137216
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate (CID 126138028) is [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
The InChIKey is WQMGYYWQHLKMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4/c1-2-36-27-19-21(17-18-26(27)37-30(35)23-13-7-4-8-14-23)20-31-33-28(22-11-5-3-6-12-22)32-25-16-10-9-15-24(25)29(33)34/h3-20H,2H2,1H3.
What are the key properties of [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate has a molecular weight of 489.53 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate is sourced from PubChem (CID 126138028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).