octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate

C18H24ClNO3 — CID 91713083

IUPACoctyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO3/c1-2-3-4-5-6-7-14-23-18(22)13-12-17(21)20-16-10-8-15(19)9-11-16/h8-13H,2-7,14H2,1H3,(H,20,21)/b13-12+
InChIKeyJAILYCRJPOATMB-OUKQBFOZSA-N
MW337.85 g/mol
LogP4.74
Rot. Bonds10

About octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate

octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate (PubChem CID 91713083) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
PubChem CID91713083
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nameoctyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO3/c1-2-3-4-5-6-7-14-23-18(22)13-12-17(21)20-16-10-8-15(19)9-11-16/h8-13H,2-7,14H2,1H3,(H,20,21)/b13-12+
InChIKeyJAILYCRJPOATMB-OUKQBFOZSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 139644323
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
CID 71411690

Frequently Asked Questions

What is the IUPAC name of octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate?
The IUPAC name of octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate (CID 91713083) is octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate?
The canonical SMILES for octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate is CCCCCCCCOC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate?
The InChIKey is JAILYCRJPOATMB-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-3-4-5-6-7-14-23-18(22)13-12-17(21)20-16-10-8-15(19)9-11-16/h8-13H,2-7,14H2,1H3,(H,20,21)/b13-12+.
What are the key properties of octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate?
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate has a molecular weight of 337.85 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91713083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).