(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid

C23H24O4 — CID 135304956

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H24O4/c1-17(2)8-9-19-14-20(10-11-22(24)25)16-21(15-19)23(26)27-13-12-18-6-4-3-5-7-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3,(H,24,25)/b11-10+
InChIKeyKXRLYTUEAMHMJD-ZHACJKMWSA-N
MW364.44 g/mol
LogP4.69
Rot. Bonds8

About (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid

(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid (PubChem CID 135304956) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid
PubChem CID135304956
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H24O4/c1-17(2)8-9-19-14-20(10-11-22(24)25)16-21(15-19)23(26)27-13-12-18-6-4-3-5-7-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3,(H,24,25)/b11-10+
InChIKeyKXRLYTUEAMHMJD-ZHACJKMWSA-N
XLogP4.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)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-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid (CID 135304956) is (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid?
The InChIKey is KXRLYTUEAMHMJD-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24O4/c1-17(2)8-9-19-14-20(10-11-22(24)25)16-21(15-19)23(26)27-13-12-18-6-4-3-5-7-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3,(H,24,25)/b11-10+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid has a molecular weight of 364.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethoxycarbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).