(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile

C29H29NO4 — CID 101029015

IUPAC(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile
SMILESCCO/C(=C/C(CC(=O)c1ccc(OC)cc1)C(C#N)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C29H29NO4/c1-4-34-29(23-12-16-26(33-3)17-13-23)19-24(27(20-30)21-8-6-5-7-9-21)18-28(31)22-10-14-25(32-2)15-11-22/h5-17,19,24,27H,4,18H2,1-3H3/b29-19+
InChIKeySJEQWEUMTZSVHZ-VUTHCHCSSA-N
MW455.55 g/mol
LogP6.28
Rot. Bonds11

About (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile

(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile (PubChem CID 101029015) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile
PubChem CID101029015
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile
SMILESCCO/C(=C/C(CC(=O)c1ccc(OC)cc1)C(C#N)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C29H29NO4/c1-4-34-29(23-12-16-26(33-3)17-13-23)19-24(27(20-30)21-8-6-5-7-9-21)18-28(31)22-10-14-25(32-2)15-11-22/h5-17,19,24,27H,4,18H2,1-3H3/b29-19+
InChIKeySJEQWEUMTZSVHZ-VUTHCHCSSA-N
XLogP6.28
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile 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

ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(3R)-3-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 135057690
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
1-[(E)-1-ethoxyprop-1-enyl]-4-methoxybenzene
CID 12531526

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile?
The IUPAC name of (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile (CID 101029015) is (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile.
What is the SMILES notation for (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile?
The canonical SMILES for (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile is CCO/C(=C/C(CC(=O)c1ccc(OC)cc1)C(C#N)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile?
The InChIKey is SJEQWEUMTZSVHZ-VUTHCHCSSA-N. The full InChI is InChI=1S/C29H29NO4/c1-4-34-29(23-12-16-26(33-3)17-13-23)19-24(27(20-30)21-8-6-5-7-9-21)18-28(31)22-10-14-25(32-2)15-11-22/h5-17,19,24,27H,4,18H2,1-3H3/b29-19+.
What are the key properties of (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile?
(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile has a molecular weight of 455.55 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile is sourced from PubChem (CID 101029015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).