[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

C23H17NO5 — CID 3491631

IUPAC[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(C(=O)C=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17NO5/c1-16-6-8-17(9-7-16)21(25)15-12-18-4-2-3-5-22(18)29-23(26)19-10-13-20(14-11-19)24(27)28/h2-15H,1H3
InChIKeyNQKWLGABBMWWMM-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.02
Rot. Bonds6

About [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (PubChem CID 3491631) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
PubChem CID3491631
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESCc1ccc(C(=O)C=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17NO5/c1-16-6-8-17(9-7-16)21(25)15-12-18-4-2-3-5-22(18)29-23(26)19-10-13-20(14-11-19)24(27)28/h2-15H,1H3
InChIKeyNQKWLGABBMWWMM-UHFFFAOYSA-N
XLogP5.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
CID 2919045
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 126045581
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (CID 3491631) is [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is Cc1ccc(C(=O)C=Cc2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The InChIKey is NQKWLGABBMWWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-16-6-8-17(9-7-16)21(25)15-12-18-4-2-3-5-22(18)29-23(26)19-10-13-20(14-11-19)24(27)28/h2-15H,1H3.
What are the key properties of [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate has a molecular weight of 387.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3491631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).