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

C23H25NO3 — CID 135304497

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C23H25NO3/c1-17(2)8-9-19-14-20(10-11-22(25)26)16-21(15-19)23(27)24-13-12-18-6-4-3-5-7-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3,(H,24,27)(H,25,26)/b11-10+
InChIKeySQICJHHIIRGRSA-ZHACJKMWSA-N
MW363.46 g/mol
LogP4.27
Rot. Bonds8

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

(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 135304497) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID135304497
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C23H25NO3/c1-17(2)8-9-19-14-20(10-11-22(25)26)16-21(15-19)23(27)24-13-12-18-6-4-3-5-7-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3,(H,24,27)(H,25,26)/b11-10+
InChIKeySQICJHHIIRGRSA-ZHACJKMWSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid (CID 135304497) is (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is SQICJHHIIRGRSA-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25NO3/c1-17(2)8-9-19-14-20(10-11-22(25)26)16-21(15-19)23(27)24-13-12-18-6-4-3-5-7-18/h3-8,10-11,14-16H,9,12-13H2,1-2H3,(H,24,27)(H,25,26)/b11-10+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 363.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).