[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate

C23H14N2O5 — CID 7269119

IUPAC[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESN#C/C(=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H14N2O5/c24-15-19(22(26)17-4-2-1-3-5-17)14-16-6-12-21(13-7-16)30-23(27)18-8-10-20(11-9-18)25(28)29/h1-14H/b19-14-
InChIKeyYDJSPVNQFJPENF-RGEXLXHISA-N
MW398.37 g/mol
LogP4.60
Rot. Bonds6

About [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate

[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate (PubChem CID 7269119) has the molecular formula C23H14N2O5 and a molecular weight of 398.37 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
PubChem CID7269119
Molecular FormulaC23H14N2O5
Molecular Weight398.37 g/mol
Exact Mass398.09
IUPAC Name[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESN#C/C(=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H14N2O5/c24-15-19(22(26)17-4-2-1-3-5-17)14-16-6-12-21(13-7-16)30-23(27)18-8-10-20(11-9-18)25(28)29/h1-14H/b19-14-
InChIKeyYDJSPVNQFJPENF-RGEXLXHISA-N
XLogP4.60
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate (CID 7269119) is [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate is N#C/C(=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate?
The InChIKey is YDJSPVNQFJPENF-RGEXLXHISA-N. The full InChI is InChI=1S/C23H14N2O5/c24-15-19(22(26)17-4-2-1-3-5-17)14-16-6-12-21(13-7-16)30-23(27)18-8-10-20(11-9-18)25(28)29/h1-14H/b19-14-.
What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate?
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate has a molecular weight of 398.37 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 7269119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).