4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid

C14H15ClN2O4 — CID 53407462

IUPAC4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C14H15ClN2O4/c1-2-3-12(18)16-9-4-5-10(15)11(8-9)17-13(19)6-7-14(20)21/h4-8H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyXKQQOMBALSFWCE-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.66
Rot. Bonds6

About 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid

4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid (PubChem CID 53407462) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
PubChem CID53407462
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C14H15ClN2O4/c1-2-3-12(18)16-9-4-5-10(15)11(8-9)17-13(19)6-7-14(20)21/h4-8H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyXKQQOMBALSFWCE-UHFFFAOYSA-N
XLogP2.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4509014
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2895876
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2278101
(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
CID 60942059
N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
CID 2447641
N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
CID 3380816
N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
CID 54818293
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-[4-chloro-3-[[2-[2-(2,6-dichloroanilino)phenyl]acetyl]amino]phenyl]butanamide
CID 54790103

Frequently Asked Questions

What is the IUPAC name of 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid (CID 53407462) is 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid is CCCC(=O)Nc1ccc(Cl)c(NC(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid?
The InChIKey is XKQQOMBALSFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-2-3-12(18)16-9-4-5-10(15)11(8-9)17-13(19)6-7-14(20)21/h4-8H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid?
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid has a molecular weight of 310.74 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 53407462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).