(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate

C25H27NO5 — CID 152664873

IUPAC(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate
SMILESCOc1ccc(/C(=C/C=C/CC(=O)Oc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIInChI=1S/C25H27NO5/c1-30-22-15-11-20(12-16-22)24(19-7-3-2-4-8-19)9-5-6-10-25(27)31-23-17-13-21(14-18-23)26(28)29/h5-6,9,11-19H,2-4,7-8,10H2,1H3/b6-5+,24-9+
InChIKeyZKHLJCOTMJMKMV-UDBXKHGOSA-N
MW421.49 g/mol
LogP6.12
Rot. Bonds8

About (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate

(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate (PubChem CID 152664873) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate
PubChem CID152664873
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate
SMILESCOc1ccc(/C(=C/C=C/CC(=O)Oc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIInChI=1S/C25H27NO5/c1-30-22-15-11-20(12-16-22)24(19-7-3-2-4-8-19)9-5-6-10-25(27)31-23-17-13-21(14-18-23)26(28)29/h5-6,9,11-19H,2-4,7-8,10H2,1H3/b6-5+,24-9+
InChIKeyZKHLJCOTMJMKMV-UDBXKHGOSA-N
XLogP6.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate 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-nitrophenyl) (3E,5Z)-6-(4-methoxyphenyl)-7-methylocta-3,5-dienoate
CID 150333476
(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
CID 151686530
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
CID 101166639
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate?
The IUPAC name of (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate (CID 152664873) is (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate.
What is the SMILES notation for (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate?
The canonical SMILES for (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate is COc1ccc(/C(=C/C=C/CC(=O)Oc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1.
What is the InChIKey of (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate?
The InChIKey is ZKHLJCOTMJMKMV-UDBXKHGOSA-N. The full InChI is InChI=1S/C25H27NO5/c1-30-22-15-11-20(12-16-22)24(19-7-3-2-4-8-19)9-5-6-10-25(27)31-23-17-13-21(14-18-23)26(28)29/h5-6,9,11-19H,2-4,7-8,10H2,1H3/b6-5+,24-9+.
What are the key properties of (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate?
(4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate has a molecular weight of 421.49 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3E,5E)-6-cyclohexyl-6-(4-methoxyphenyl)hexa-3,5-dienoate is sourced from PubChem (CID 152664873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).