[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate

C31H24N4O6 — CID 126137216

IUPAC[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C31H24N4O6/c1-3-40-28-18-21(11-16-27(28)41-31(37)23-8-6-7-20(2)17-23)19-32-34-29(22-12-14-24(15-13-22)35(38)39)33-26-10-5-4-9-25(26)30(34)36/h4-19H,3H2,1-2H3
InChIKeyOHLRHHBHSAIIKK-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.78
Rot. Bonds8

About [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate

[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate (PubChem CID 126137216) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
PubChem CID126137216
Molecular FormulaC31H24N4O6
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Name[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C31H24N4O6/c1-3-40-28-18-21(11-16-27(28)41-31(37)23-8-6-7-20(2)17-23)19-32-34-29(22-12-14-24(15-13-22)35(38)39)33-26-10-5-4-9-25(26)30(34)36/h4-19H,3H2,1-2H3
InChIKeyOHLRHHBHSAIIKK-UHFFFAOYSA-N
XLogP5.78
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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] 1,3-benzodioxole-5-carboxylate
CID 126152015
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
[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-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
[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-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126138740
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438
3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126310063

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate (CID 126137216) is [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate is CCOc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The InChIKey is OHLRHHBHSAIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O6/c1-3-40-28-18-21(11-16-27(28)41-31(37)23-8-6-7-20(2)17-23)19-32-34-29(22-12-14-24(15-13-22)35(38)39)33-26-10-5-4-9-25(26)30(34)36/h4-19H,3H2,1-2H3.
What are the key properties of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate has a molecular weight of 548.56 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126137216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).