(E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

C28H24O3 — CID 10136146

IUPAC(E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C28H24O3/c29-28(30)15-14-25-13-11-23(18-21-6-2-1-3-7-21)20-27(25)31-17-16-22-10-12-24-8-4-5-9-26(24)19-22/h1-15,19-20H,16-18H2,(H,29,30)/b15-14+
InChIKeyWUSLPNBZMRDEEB-CCEZHUSRSA-N
MW408.50 g/mol
LogP6.15
Rot. Bonds8

About (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 10136146) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID10136146
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name(E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C28H24O3/c29-28(30)15-14-25-13-11-23(18-21-6-2-1-3-7-21)20-27(25)31-17-16-22-10-12-24-8-4-5-9-26(24)19-22/h1-15,19-20H,16-18H2,(H,29,30)/b15-14+
InChIKeyWUSLPNBZMRDEEB-CCEZHUSRSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (CID 10136146) is (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2ccccc2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is WUSLPNBZMRDEEB-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H24O3/c29-28(30)15-14-25-13-11-23(18-21-6-2-1-3-7-21)20-27(25)31-17-16-22-10-12-24-8-4-5-9-26(24)19-22/h1-15,19-20H,16-18H2,(H,29,30)/b15-14+.
What are the key properties of (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 408.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-benzyl-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10136146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).