2-[(4-butylbenzoyl)amino]prop-2-enoic acid

C14H17NO3 — CID 167119369

IUPAC2-[(4-butylbenzoyl)amino]prop-2-enoic acid
SMILESC=C(NC(=O)c1ccc(CCCC)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-4-5-11-6-8-12(9-7-11)13(16)15-10(2)14(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyWWQIONQQBSZAQP-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.36
Rot. Bonds6

About 2-[(4-butylbenzoyl)amino]prop-2-enoic acid

2-[(4-butylbenzoyl)amino]prop-2-enoic acid (PubChem CID 167119369) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[(4-butylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-butylbenzoyl)amino]prop-2-enoic acid
PubChem CID167119369
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[(4-butylbenzoyl)amino]prop-2-enoic acid
SMILESC=C(NC(=O)c1ccc(CCCC)cc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-4-5-11-6-8-12(9-7-11)13(16)15-10(2)14(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyWWQIONQQBSZAQP-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.36
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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Related Compounds

4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
(E)-2-[(4-butylbenzoyl)amino]-3-thiophen-2-ylprop-2-enoic acid
CID 167119391
methyl 2-(4-pentylphenyl)prop-2-enoate
CID 139878463
4-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630211
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
4-[[2-(4-butylphenyl)acetyl]amino]-N-methylbenzamide
CID 29442727
4-pentylbenzoyl bromide
CID 87349955

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of 2-[(4-butylbenzoyl)amino]prop-2-enoic acid (CID 167119369) is 2-[(4-butylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-butylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for 2-[(4-butylbenzoyl)amino]prop-2-enoic acid is C=C(NC(=O)c1ccc(CCCC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-butylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is WWQIONQQBSZAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-5-11-6-8-12(9-7-11)13(16)15-10(2)14(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-butylbenzoyl)amino]prop-2-enoic acid?
2-[(4-butylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 167119369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).