methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate

C12H10Cl2O3 — CID 174687196

IUPACmethyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate
SMILESCOC(=O)C=CC(C=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2O3/c1-17-11(16)6-5-8(7-15)9-3-2-4-10(13)12(9)14/h2-8H,1H3
InChIKeyULCVZGNVRSOSBR-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate

methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate (PubChem CID 174687196) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate
PubChem CID174687196
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Namemethyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate
SMILESCOC(=O)C=CC(C=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2O3/c1-17-11(16)6-5-8(7-15)9-3-2-4-10(13)12(9)14/h2-8H,1H3
InChIKeyULCVZGNVRSOSBR-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2,3-dichlorophenyl)-5-oxopent-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate?
The IUPAC name of methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate (CID 174687196) is methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate.
What is the SMILES notation for methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate?
The canonical SMILES for methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate is COC(=O)C=CC(C=O)c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate?
The InChIKey is ULCVZGNVRSOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-17-11(16)6-5-8(7-15)9-3-2-4-10(13)12(9)14/h2-8H,1H3.
What are the key properties of methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate?
methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate has a molecular weight of 273.12 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate is sourced from PubChem (CID 174687196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).