[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate

C29H20N4O5 — CID 126130782

IUPAC[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C29H20N4O5/c1-19-7-6-9-21(17-19)27-31-25-11-4-3-10-24(25)28(34)32(27)30-18-22-8-2-5-12-26(22)38-29(35)20-13-15-23(16-14-20)33(36)37/h2-18H,1H3
InChIKeyHWSSDMOIDZLPPO-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.38
Rot. Bonds6

About [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate

[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate (PubChem CID 126130782) has the molecular formula C29H20N4O5 and a molecular weight of 504.50 g/mol. Its IUPAC name is [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
PubChem CID126130782
Molecular FormulaC29H20N4O5
Molecular Weight504.50 g/mol
Exact Mass504.14
IUPAC Name[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C29H20N4O5/c1-19-7-6-9-21(17-19)27-31-25-11-4-3-10-24(25)28(34)32(27)30-18-22-8-2-5-12-26(22)38-29(35)20-13-15-23(16-14-20)33(36)37/h2-18H,1H3
InChIKeyHWSSDMOIDZLPPO-UHFFFAOYSA-N
XLogP5.38
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126137216
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126410366
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126148859
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126154072
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126135198
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126131532
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126151909
[2,4-dibromo-6-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126153677

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate (CID 126130782) is [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate is Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate?
The InChIKey is HWSSDMOIDZLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O5/c1-19-7-6-9-21(17-19)27-31-25-11-4-3-10-24(25)28(34)32(27)30-18-22-8-2-5-12-26(22)38-29(35)20-13-15-23(16-14-20)33(36)37/h2-18H,1H3.
What are the key properties of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate?
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate has a molecular weight of 504.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126130782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).