[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C26H20N4O5 — CID 126150630

IUPAC[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N4O5/c1-2-24-28-22-9-5-4-8-21(22)26(32)29(24)27-17-19-7-3-6-10-23(19)35-25(31)16-13-18-11-14-20(15-12-18)30(33)34/h3-17H,2H2,1H3/b16-13+,27-17?
InChIKeyOPFFYAPAQXYKIN-MFJDCNAXSA-N
MW468.47 g/mol
LogP4.37
Rot. Bonds7

About [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126150630) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID126150630
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N4O5/c1-2-24-28-22-9-5-4-8-21(22)26(32)29(24)27-17-19-7-3-6-10-23(19)35-25(31)16-13-18-11-14-20(15-12-18)30(33)34/h3-17H,2H2,1H3/b16-13+,27-17?
InChIKeyOPFFYAPAQXYKIN-MFJDCNAXSA-N
XLogP4.37
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126138740
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
[2,4-dibromo-6-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126153677
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126148859
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413416
3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 92961782
[4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126135591
[4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126138855
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126410366
2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 11729350
[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126130735

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126150630) is [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is OPFFYAPAQXYKIN-MFJDCNAXSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-2-24-28-22-9-5-4-8-21(22)26(32)29(24)27-17-19-7-3-6-10-23(19)35-25(31)16-13-18-11-14-20(15-12-18)30(33)34/h3-17H,2H2,1H3/b16-13+,27-17?.
What are the key properties of [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 468.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126150630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).