[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate

C28H30O2 — CID 145377014

IUPAC[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate
SMILESCCc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C28H30O2/c1-4-21(3)20-24-10-13-25(14-11-24)26-15-17-27(18-16-26)30-28(29)19-12-23-8-6-22(5-2)7-9-23/h6-19,21H,4-5,20H2,1-3H3/b19-12+
InChIKeyJXWKQPSHEXBSAU-XDHOZWIPSA-N
MW398.55 g/mol
LogP7.12
Rot. Bonds8

About [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate

[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate (PubChem CID 145377014) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate
PubChem CID145377014
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate
SMILESCCc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C28H30O2/c1-4-21(3)20-24-10-13-25(14-11-24)26-15-17-27(18-16-26)30-28(29)19-12-23-8-6-22(5-2)7-9-23/h6-19,21H,4-5,20H2,1-3H3/b19-12+
InChIKeyJXWKQPSHEXBSAU-XDHOZWIPSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-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

[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
CID 23597760
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[4-[(E)-3-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]-3-oxoprop-1-enyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 68642334
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate
CID 144983591
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate?
The IUPAC name of [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate (CID 145377014) is [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate?
The canonical SMILES for [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate is CCc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate?
The InChIKey is JXWKQPSHEXBSAU-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H30O2/c1-4-21(3)20-24-10-13-25(14-11-24)26-15-17-27(18-16-26)30-28(29)19-12-23-8-6-22(5-2)7-9-23/h6-19,21H,4-5,20H2,1-3H3/b19-12+.
What are the key properties of [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate?
[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate has a molecular weight of 398.55 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate is sourced from PubChem (CID 145377014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).