4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H12ClNO3 — CID 2732189

IUPAC4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)
InChIKeyASNQTQOSQYVBIA-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.64
Rot. Bonds5

About 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid

4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 2732189) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID2732189
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)
InChIKeyASNQTQOSQYVBIA-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 2732189) is 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is ASNQTQOSQYVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid?
4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 253.69 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2732189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).