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

C29H28O3 — CID 135035032

IUPACethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
SMILESC=C(/C(=C/c1ccccc1)C(=O)OCC)/C(=C/c1ccc(OC)cc1)Cc1ccccc1
InChIInChI=1S/C29H28O3/c1-4-32-29(30)28(21-24-13-9-6-10-14-24)22(2)26(19-23-11-7-5-8-12-23)20-25-15-17-27(31-3)18-16-25/h5-18,20-21H,2,4,19H2,1,3H3/b26-20+,28-21-
InChIKeyAQPSRLFHTUMZPW-VQGSXRGESA-N
MW424.54 g/mol
LogP6.52
Rot. Bonds9

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

ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate (PubChem CID 135035032) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
PubChem CID135035032
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Nameethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
SMILESC=C(/C(=C/c1ccccc1)C(=O)OCC)/C(=C/c1ccc(OC)cc1)Cc1ccccc1
InChIInChI=1S/C29H28O3/c1-4-32-29(30)28(21-24-13-9-6-10-14-24)22(2)26(19-23-11-7-5-8-12-23)20-25-15-17-27(31-3)18-16-25/h5-18,20-21H,2,4,19H2,1,3H3/b26-20+,28-21-
InChIKeyAQPSRLFHTUMZPW-VQGSXRGESA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-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-(3-chlorophenyl)-3-methylidenepent-4-enoate
CID 135035028
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
CID 174971143
ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
CID 6375627
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate
CID 11012485
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one
CID 11701747

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate?
The IUPAC name of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate (CID 135035032) is ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate.
What is the SMILES notation for ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate?
The canonical SMILES for ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate is C=C(/C(=C/c1ccccc1)C(=O)OCC)/C(=C/c1ccc(OC)cc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate?
The InChIKey is AQPSRLFHTUMZPW-VQGSXRGESA-N. The full InChI is InChI=1S/C29H28O3/c1-4-32-29(30)28(21-24-13-9-6-10-14-24)22(2)26(19-23-11-7-5-8-12-23)20-25-15-17-27(31-3)18-16-25/h5-18,20-21H,2,4,19H2,1,3H3/b26-20+,28-21-.
What are the key properties of ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate?
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate has a molecular weight of 424.54 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate is sourced from PubChem (CID 135035032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).