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

C25H23NO4 — CID 135304832

IUPAC(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)NCCc2ccccc2)cc(-c2cccc(CO)c2)c1
InChIInChI=1S/C25H23NO4/c27-17-20-7-4-8-21(15-20)22-13-19(9-10-24(28)29)14-23(16-22)25(30)26-12-11-18-5-2-1-3-6-18/h1-10,13-16,27H,11-12,17H2,(H,26,30)(H,28,29)/b10-9+
InChIKeyXMGCVUKSJCEBJD-MDZDMXLPSA-N
MW401.46 g/mol
LogP3.92
Rot. Bonds8

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

(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 135304832) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID135304832
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)NCCc2ccccc2)cc(-c2cccc(CO)c2)c1
InChIInChI=1S/C25H23NO4/c27-17-20-7-4-8-21(15-20)22-13-19(9-10-24(28)29)14-23(16-22)25(30)26-12-11-18-5-2-1-3-6-18/h1-10,13-16,27H,11-12,17H2,(H,26,30)(H,28,29)/b10-9+
InChIKeyXMGCVUKSJCEBJD-MDZDMXLPSA-N
XLogP3.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid (CID 135304832) is (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(=O)NCCc2ccccc2)cc(-c2cccc(CO)c2)c1.
What is the InChIKey of (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is XMGCVUKSJCEBJD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H23NO4/c27-17-20-7-4-8-21(15-20)22-13-19(9-10-24(28)29)14-23(16-22)25(30)26-12-11-18-5-2-1-3-6-18/h1-10,13-16,27H,11-12,17H2,(H,26,30)(H,28,29)/b10-9+.
What are the key properties of (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).