4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid

C15H19NO4 — CID 119219418

IUPAC4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
SMILESC=CCOCCCC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C15H19NO4/c1-3-8-20-9-4-5-14(17)16-13-10-12(15(18)19)7-6-11(13)2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,16,17)(H,18,19)
InChIKeyVKJVYOUHQWSEJS-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.61
Rot. Bonds8

About 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid

4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid (PubChem CID 119219418) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
PubChem CID119219418
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
SMILESC=CCOCCCC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C15H19NO4/c1-3-8-20-9-4-5-14(17)16-13-10-12(15(18)19)7-6-11(13)2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,16,17)(H,18,19)
InChIKeyVKJVYOUHQWSEJS-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 12800027
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CID 114028456
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
4-hydroxy-3-[4-(2-methylphenoxy)butanoylamino]benzoic acid
CID 108753983
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid (CID 119219418) is 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid is C=CCOCCCC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid?
The InChIKey is VKJVYOUHQWSEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-8-20-9-4-5-14(17)16-13-10-12(15(18)19)7-6-11(13)2/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid?
4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid is sourced from PubChem (CID 119219418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).