[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate

C24H19NO6 — CID 4010120

IUPAC[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
SMILESCOc1ccccc1C=CC(=O)c1cc(C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19NO6/c1-16-7-14-23(31-24(27)18-8-11-19(12-9-18)25(28)29)20(15-16)21(26)13-10-17-5-3-4-6-22(17)30-2/h3-15H,1-2H3
InChIKeyMUQSBKSISMBXFF-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.03
Rot. Bonds7

About [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate

[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate (PubChem CID 4010120) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
PubChem CID4010120
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
SMILESCOc1ccccc1C=CC(=O)c1cc(C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19NO6/c1-16-7-14-23(31-24(27)18-8-11-19(12-9-18)25(28)29)20(15-16)21(26)13-10-17-5-3-4-6-22(17)30-2/h3-15H,1-2H3
InChIKeyMUQSBKSISMBXFF-UHFFFAOYSA-N
XLogP5.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
CID 2919045
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
CID 2919177
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate (CID 4010120) is [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate is COc1ccccc1C=CC(=O)c1cc(C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate?
The InChIKey is MUQSBKSISMBXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-16-7-14-23(31-24(27)18-8-11-19(12-9-18)25(28)29)20(15-16)21(26)13-10-17-5-3-4-6-22(17)30-2/h3-15H,1-2H3.
What are the key properties of [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate?
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate has a molecular weight of 417.42 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate is sourced from PubChem (CID 4010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).