(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one

C42H39NO2 — CID 153369970

IUPAC(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one
SMILESCC1C=CC=CC1C(/C=C(\NC1C=C(c2ccccc2)C(O)C(c2ccccc2)C1)c1ccccc1)=C/C(=O)c1ccccc1
InChIInChI=1S/C42H39NO2/c1-30-16-14-15-25-37(30)35(27-41(44)34-23-12-5-13-24-34)26-40(33-21-10-4-11-22-33)43-36-28-38(31-17-6-2-7-18-31)42(45)39(29-36)32-19-8-3-9-20-32/h2-28,30,36-37,39,42-43,45H,29H2,1H3/b35-27+,40-26-
InChIKeyCGDFYLNIJNRBJT-BNOFKJKTSA-N
MW589.78 g/mol
LogP8.81
Rot. Bonds9

About (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one

(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one (PubChem CID 153369970) has the molecular formula C42H39NO2 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one
PubChem CID153369970
Molecular FormulaC42H39NO2
Molecular Weight589.78 g/mol
Exact Mass589.30
IUPAC Name(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one
SMILESCC1C=CC=CC1C(/C=C(\NC1C=C(c2ccccc2)C(O)C(c2ccccc2)C1)c1ccccc1)=C/C(=O)c1ccccc1
InChIInChI=1S/C42H39NO2/c1-30-16-14-15-25-37(30)35(27-41(44)34-23-12-5-13-24-34)26-40(33-21-10-4-11-22-33)43-36-28-38(31-17-6-2-7-18-31)42(45)39(29-36)32-19-8-3-9-20-32/h2-28,30,36-37,39,42-43,45H,29H2,1H3/b35-27+,40-26-
InChIKeyCGDFYLNIJNRBJT-BNOFKJKTSA-N
XLogP8.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one with MolForge

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Related Compounds

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CID 144487972
2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
CID 177366962
N-[(1R,2S,3S)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903441
N-[(3R)-1-cyclohexyl-3-hydroxy-3,4-diphenylbutyl]benzamide
CID 146163532
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N-[3-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxy-1-phenylbutan-2-yl]-4-(4-methylphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one?
The IUPAC name of (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one (CID 153369970) is (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one?
The canonical SMILES for (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one is CC1C=CC=CC1C(/C=C(\NC1C=C(c2ccccc2)C(O)C(c2ccccc2)C1)c1ccccc1)=C/C(=O)c1ccccc1.
What is the InChIKey of (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one?
The InChIKey is CGDFYLNIJNRBJT-BNOFKJKTSA-N. The full InChI is InChI=1S/C42H39NO2/c1-30-16-14-15-25-37(30)35(27-41(44)34-23-12-5-13-24-34)26-40(33-21-10-4-11-22-33)43-36-28-38(31-17-6-2-7-18-31)42(45)39(29-36)32-19-8-3-9-20-32/h2-28,30,36-37,39,42-43,45H,29H2,1H3/b35-27+,40-26-.
What are the key properties of (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one?
(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one has a molecular weight of 589.78 g/mol, XLogP of 8.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one is sourced from PubChem (CID 153369970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).