4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

C22H25NO3 — CID 164611359

IUPAC4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C22H25NO3/c1-3-4-5-6-17-8-10-18(11-9-17)12-14-21(24)23-20-15-16(2)7-13-19(20)22(25)26/h7-15H,3-6H2,1-2H3,(H,23,24)(H,25,26)/b14-12+
InChIKeyKQUPLJMLAKQTEG-WYMLVPIESA-N
MW351.45 g/mol
LogP5.08
Rot. Bonds8

About 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 164611359) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID164611359
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C22H25NO3/c1-3-4-5-6-17-8-10-18(11-9-17)12-14-21(24)23-20-15-16(2)7-13-19(20)22(25)26/h7-15H,3-6H2,1-2H3,(H,23,24)(H,25,26)/b14-12+
InChIKeyKQUPLJMLAKQTEG-WYMLVPIESA-N
XLogP5.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (CID 164611359) is 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is CCCCCc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KQUPLJMLAKQTEG-WYMLVPIESA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-4-5-6-17-8-10-18(11-9-17)12-14-21(24)23-20-15-16(2)7-13-19(20)22(25)26/h7-15H,3-6H2,1-2H3,(H,23,24)(H,25,26)/b14-12+.
What are the key properties of 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 164611359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).