4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid

C19H19NO3 — CID 166629700

IUPAC4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCc1cccc(C)c1/C=C/C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO3/c1-13-4-3-5-14(2)17(13)10-11-18(21)20-12-15-6-8-16(9-7-15)19(22)23/h3-11H,12H2,1-2H3,(H,20,21)(H,22,23)/b11-10+
InChIKeyWASGSEPULUCVBF-ZHACJKMWSA-N
MW309.37 g/mol
LogP3.33
Rot. Bonds5

About 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid

4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 166629700) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID166629700
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESCc1cccc(C)c1/C=C/C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19NO3/c1-13-4-3-5-14(2)17(13)10-11-18(21)20-12-15-6-8-16(9-7-15)19(22)23/h3-11H,12H2,1-2H3,(H,20,21)(H,22,23)/b11-10+
InChIKeyWASGSEPULUCVBF-ZHACJKMWSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid (CID 166629700) is 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid is Cc1cccc(C)c1/C=C/C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is WASGSEPULUCVBF-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-4-3-5-14(2)17(13)10-11-18(21)20-12-15-6-8-16(9-7-15)19(22)23/h3-11H,12H2,1-2H3,(H,20,21)(H,22,23)/b11-10+.
What are the key properties of 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid?
4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(2,6-dimethylphenyl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166629700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).