ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate

C28H25ClO2 — CID 135035028

IUPACethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
SMILESC=C(/C(=C/c1ccccc1)C(=O)OCC)/C(=C/c1cccc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C28H25ClO2/c1-3-31-28(30)27(20-23-13-8-5-9-14-23)21(2)25(17-22-11-6-4-7-12-22)18-24-15-10-16-26(29)19-24/h4-16,18-20H,2-3,17H2,1H3/b25-18+,27-20-
InChIKeyZWMXVHMDSONMOZ-STORODAOSA-N
MW428.96 g/mol
LogP7.17
Rot. Bonds8

About ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate

ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate (PubChem CID 135035028) has the molecular formula C28H25ClO2 and a molecular weight of 428.96 g/mol. Its IUPAC name is ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
PubChem CID135035028
Molecular FormulaC28H25ClO2
Molecular Weight428.96 g/mol
Exact Mass428.15
IUPAC Nameethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
SMILESC=C(/C(=C/c1ccccc1)C(=O)OCC)/C(=C/c1cccc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C28H25ClO2/c1-3-31-28(30)27(20-23-13-8-5-9-14-23)21(2)25(17-22-11-6-4-7-12-22)18-24-15-10-16-26(29)19-24/h4-16,18-20H,2-3,17H2,1H3/b25-18+,27-20-
InChIKeyZWMXVHMDSONMOZ-STORODAOSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate 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 (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
CID 69075917
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate?
The IUPAC name of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate (CID 135035028) is ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate.
What is the SMILES notation for ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate?
The canonical SMILES for ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate is C=C(/C(=C/c1ccccc1)C(=O)OCC)/C(=C/c1cccc(Cl)c1)Cc1ccccc1.
What is the InChIKey of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate?
The InChIKey is ZWMXVHMDSONMOZ-STORODAOSA-N. The full InChI is InChI=1S/C28H25ClO2/c1-3-31-28(30)27(20-23-13-8-5-9-14-23)21(2)25(17-22-11-6-4-7-12-22)18-24-15-10-16-26(29)19-24/h4-16,18-20H,2-3,17H2,1H3/b25-18+,27-20-.
What are the key properties of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate?
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate has a molecular weight of 428.96 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate is sourced from PubChem (CID 135035028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).