3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid

C11H10ClNO3 — CID 71372890

IUPAC3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-7(6-10(14)15)11(16)13-9-4-2-8(12)3-5-9/h2-5H,1,6H2,(H,13,16)(H,14,15)
InChIKeyOLXHJEDFLHYOPP-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.31
Rot. Bonds4

About 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid

3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid (PubChem CID 71372890) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid
PubChem CID71372890
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-7(6-10(14)15)11(16)13-9-4-2-8(12)3-5-9/h2-5H,1,6H2,(H,13,16)(H,14,15)
InChIKeyOLXHJEDFLHYOPP-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.31
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

N-(4-chlorophenyl)-2-methylidenebutanediamide
CID 139973194
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid
CID 134109602
N'-(5-chloro-2-hydroxyphenyl)-N-(4-chlorophenyl)oxamide
CID 108516598
2-amino-N-(4-chlorophenyl)-2-hydroxyiminoacetamide
CID 6846906
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585522
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
1-(4-chlorophenyl)-3-ethenylurea
CID 108909138
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
N'-benzyl-N-(4-chlorophenyl)-N'-phenyloxamide
CID 108516639

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid (CID 71372890) is 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid?
The InChIKey is OLXHJEDFLHYOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7(6-10(14)15)11(16)13-9-4-2-8(12)3-5-9/h2-5H,1,6H2,(H,13,16)(H,14,15).
What are the key properties of 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid?
3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 71372890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).