2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide

C17H24ClNO2 — CID 143831028

IUPAC2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide
SMILESCCCc1ccc(C)c(/C(C)=C(\C)C(N)=O)c1.O=CCCl
InChIInChI=1S/C15H21NO.C2H3ClO/c1-5-6-13-8-7-10(2)14(9-13)11(3)12(4)15(16)17;3-1-2-4/h7-9H,5-6H2,1-4H3,(H2,16,17);2H,1H2/b12-11+;
InChIKeyILZKUYWQLGILBK-CALJPSDSSA-N
MW309.84 g/mol
LogP3.65
Rot. Bonds5

About 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide

2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide (PubChem CID 143831028) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide.

Molecular Properties

Compound Name2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide
PubChem CID143831028
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide
SMILESCCCc1ccc(C)c(/C(C)=C(\C)C(N)=O)c1.O=CCCl
InChIInChI=1S/C15H21NO.C2H3ClO/c1-5-6-13-8-7-10(2)14(9-13)11(3)12(4)15(16)17;3-1-2-4/h7-9H,5-6H2,1-4H3,(H2,16,17);2H,1H2/b12-11+;
InChIKeyILZKUYWQLGILBK-CALJPSDSSA-N
XLogP3.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide 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

2-(2-methyl-5-propylphenyl)acetyl chloride
CID 59115312
(2E)-2-(2-methyl-5-propylphenyl)penta-2,4-dien-1-ol
CID 89354986
4-[[4-methyl-3-[(Z)-3-methylpent-2-en-2-yl]phenyl]methyl]benzaldehyde
CID 145192395
2-fluoro-4-propylbenzamide
CID 175786906
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
2,5-dipropylbenzoic acid
CID 139904729
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
CID 130822919
2-chloro-4-propylbenzohydrazide
CID 138958414
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline
CID 143097013
ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
CID 134642627

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide?
The IUPAC name of 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide (CID 143831028) is 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide.
What is the SMILES notation for 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide?
The canonical SMILES for 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide is CCCc1ccc(C)c(/C(C)=C(\C)C(N)=O)c1.O=CCCl.
What is the InChIKey of 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide?
The InChIKey is ILZKUYWQLGILBK-CALJPSDSSA-N. The full InChI is InChI=1S/C15H21NO.C2H3ClO/c1-5-6-13-8-7-10(2)14(9-13)11(3)12(4)15(16)17;3-1-2-4/h7-9H,5-6H2,1-4H3,(H2,16,17);2H,1H2/b12-11+;.
What are the key properties of 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide?
2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide has a molecular weight of 309.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;(E)-2-methyl-3-(2-methyl-5-propylphenyl)but-2-enamide is sourced from PubChem (CID 143831028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).