(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid

C15H19NO3 — CID 81476908

IUPAC(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCCCCNC(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-3-4-9-16-15(19)13-6-5-11(2)12(10-13)7-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/b8-7+
InChIKeyHSNBEBOZTIREQJ-BQYQJAHWSA-N
MW261.32 g/mol
LogP2.62
Rot. Bonds6

About (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 81476908) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID81476908
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCCCCNC(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-3-4-9-16-15(19)13-6-5-11(2)12(10-13)7-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/b8-7+
InChIKeyHSNBEBOZTIREQJ-BQYQJAHWSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.62
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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Related Compounds

(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
N-hexyl-3,4-dimethylbenzamide
CID 4523484
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
4-amino-3-methyl-N-octylbenzamide
CID 115565914
(E)-but-2-enedioic acid;N-propylbenzamide
CID 69498373
(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81459540

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid (CID 81476908) is (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid is CCCCNC(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is HSNBEBOZTIREQJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-4-9-16-15(19)13-6-5-11(2)12(10-13)7-8-14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)/b8-7+.
What are the key properties of (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81476908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).