3-(but-2-enoylamino)-4-methoxybenzoic acid

C12H13NO4 — CID 77004878

IUPAC3-(but-2-enoylamino)-4-methoxybenzoic acid
SMILESCC=CC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H13NO4/c1-3-4-11(14)13-9-7-8(12(15)16)5-6-10(9)17-2/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyQWWILNSABNSFDT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.91
Rot. Bonds4

About 3-(but-2-enoylamino)-4-methoxybenzoic acid

3-(but-2-enoylamino)-4-methoxybenzoic acid (PubChem CID 77004878) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(but-2-enoylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(but-2-enoylamino)-4-methoxybenzoic acid
PubChem CID77004878
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(but-2-enoylamino)-4-methoxybenzoic acid
SMILESCC=CC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H13NO4/c1-3-4-11(14)13-9-7-8(12(15)16)5-6-10(9)17-2/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyQWWILNSABNSFDT-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686572
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-[(5-carboxy-2-methoxyphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 53269765
3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753993
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
CID 63743950

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)-4-methoxybenzoic acid?
The IUPAC name of 3-(but-2-enoylamino)-4-methoxybenzoic acid (CID 77004878) is 3-(but-2-enoylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(but-2-enoylamino)-4-methoxybenzoic acid?
The canonical SMILES for 3-(but-2-enoylamino)-4-methoxybenzoic acid is CC=CC(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(but-2-enoylamino)-4-methoxybenzoic acid?
The InChIKey is QWWILNSABNSFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-4-11(14)13-9-7-8(12(15)16)5-6-10(9)17-2/h3-7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(but-2-enoylamino)-4-methoxybenzoic acid?
3-(but-2-enoylamino)-4-methoxybenzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 77004878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).