methyl 2-(2,4-dichlorophenyl)pent-4-enoate

C12H12Cl2O2 — CID 21499630

IUPACmethyl 2-(2,4-dichlorophenyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-3-4-10(12(15)16-2)9-6-5-8(13)7-11(9)14/h3,5-7,10H,1,4H2,2H3
InChIKeyAWFINRCEJOUZGZ-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.83
Rot. Bonds4

About methyl 2-(2,4-dichlorophenyl)pent-4-enoate

methyl 2-(2,4-dichlorophenyl)pent-4-enoate (PubChem CID 21499630) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is methyl 2-(2,4-dichlorophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dichlorophenyl)pent-4-enoate
PubChem CID21499630
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Namemethyl 2-(2,4-dichlorophenyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-3-4-10(12(15)16-2)9-6-5-8(13)7-11(9)14/h3,5-7,10H,1,4H2,2H3
InChIKeyAWFINRCEJOUZGZ-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-(2,4-dichlorophenyl)pent-4-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

methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
CID 125465921
methyl (2R)-2-(2,4-dichlorophenyl)-4-(4-fluorophenoxy)butanoate
CID 125465781
methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
CID 125465726
methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
CID 23315409
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 103233959
methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
CID 114843762
2,4-dichloro-1-[(3S)-hex-5-en-3-yl]benzene
CID 124548037
methyl 2-[1-(2,4-dichlorophenyl)propylamino]propanoate
CID 60780834
methyl 5-amino-5-(2,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62933676
1-(1-bromopent-4-en-2-yl)-2,4-dichlorobenzene
CID 141179142
2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid
CID 84752989
methyl 2-(2,4-dichlorophenyl)-4-methyl-3-oxo-4-sulfanylpentanoate
CID 21216935

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dichlorophenyl)pent-4-enoate?
The IUPAC name of methyl 2-(2,4-dichlorophenyl)pent-4-enoate (CID 21499630) is methyl 2-(2,4-dichlorophenyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(2,4-dichlorophenyl)pent-4-enoate?
The canonical SMILES for methyl 2-(2,4-dichlorophenyl)pent-4-enoate is C=CCC(C(=O)OC)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-(2,4-dichlorophenyl)pent-4-enoate?
The InChIKey is AWFINRCEJOUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-3-4-10(12(15)16-2)9-6-5-8(13)7-11(9)14/h3,5-7,10H,1,4H2,2H3.
What are the key properties of methyl 2-(2,4-dichlorophenyl)pent-4-enoate?
methyl 2-(2,4-dichlorophenyl)pent-4-enoate has a molecular weight of 259.13 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dichlorophenyl)pent-4-enoate is sourced from PubChem (CID 21499630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).