(E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid

C23H28N2O4 — CID 69114108

IUPAC(E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(/C=C/C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-3-4-8-16-24-23(28)25(2)20-13-9-12-19(14-15-21(26)27)22(20)29-17-18-10-6-5-7-11-18/h5-7,9-15H,3-4,8,16-17H2,1-2H3,(H,24,28)(H,26,27)/b15-14+
InChIKeyJFHVEKYBZYARDN-CCEZHUSRSA-N
MW396.49 g/mol
LogP4.70
Rot. Bonds10

About (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 69114108) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid
PubChem CID69114108
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(/C=C/C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-3-4-8-16-24-23(28)25(2)20-13-9-12-19(14-15-21(26)27)22(20)29-17-18-10-6-5-7-11-18/h5-7,9-15H,3-4,8,16-17H2,1-2H3,(H,24,28)(H,26,27)/b15-14+
InChIKeyJFHVEKYBZYARDN-CCEZHUSRSA-N
XLogP4.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid (CID 69114108) is (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid is CCCCCNC(=O)N(C)c1cccc(/C=C/C(=O)O)c1OCc1ccccc1.
What is the InChIKey of (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The InChIKey is JFHVEKYBZYARDN-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-4-8-16-24-23(28)25(2)20-13-9-12-19(14-15-21(26)27)22(20)29-17-18-10-6-5-7-11-18/h5-7,9-15H,3-4,8,16-17H2,1-2H3,(H,24,28)(H,26,27)/b15-14+.
What are the key properties of (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[methyl(pentylcarbamoyl)amino]-2-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 69114108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).