[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate

C24H19NO7 — CID 6176729

IUPAC[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIInChI=1S/C24H19NO7/c1-30-21-12-8-17(23(15-21)31-2)9-13-22(26)16-6-10-20(11-7-16)32-24(27)18-4-3-5-19(14-18)25(28)29/h3-15H,1-2H3/b13-9+
InChIKeyOYMQCAYQHNLYEC-UKTHLTGXSA-N
MW433.42 g/mol
LogP4.73
Rot. Bonds8

About [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate

[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate (PubChem CID 6176729) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
PubChem CID6176729
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Name[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIInChI=1S/C24H19NO7/c1-30-21-12-8-17(23(15-21)31-2)9-13-22(26)16-6-10-20(11-7-16)32-24(27)18-4-3-5-19(14-18)25(28)29/h3-15H,1-2H3/b13-9+
InChIKeyOYMQCAYQHNLYEC-UKTHLTGXSA-N
XLogP4.73
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate (CID 6176729) is [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate is COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
The InChIKey is OYMQCAYQHNLYEC-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H19NO7/c1-30-21-12-8-17(23(15-21)31-2)9-13-22(26)16-6-10-20(11-7-16)32-24(27)18-4-3-5-19(14-18)25(28)29/h3-15H,1-2H3/b13-9+.
What are the key properties of [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate has a molecular weight of 433.42 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 6176729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).