[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate

C23H17NO6 — CID 5350818

IUPAC[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17NO6/c1-29-22-14-16(10-12-20(25)17-6-3-2-4-7-17)11-13-21(22)30-23(26)18-8-5-9-19(15-18)24(27)28/h2-15H,1H3/b12-10+
InChIKeyVGNKNRLMTGAWIQ-ZRDIBKRKSA-N
MW403.39 g/mol
LogP4.72
Rot. Bonds7

About [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate

[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate (PubChem CID 5350818) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
PubChem CID5350818
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17NO6/c1-29-22-14-16(10-12-20(25)17-6-3-2-4-7-17)11-13-21(22)30-23(26)18-8-5-9-19(15-18)24(27)28/h2-15H,1H3/b12-10+
InChIKeyVGNKNRLMTGAWIQ-ZRDIBKRKSA-N
XLogP4.72
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.72
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'}

Analyze [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate (CID 5350818) is [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate is COc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate?
The InChIKey is VGNKNRLMTGAWIQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H17NO6/c1-29-22-14-16(10-12-20(25)17-6-3-2-4-7-17)11-13-21(22)30-23(26)18-8-5-9-19(15-18)24(27)28/h2-15H,1H3/b12-10+.
What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate?
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate has a molecular weight of 403.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 5350818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).