methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate

C14H12Cl2O3 — CID 123997240

IUPACmethyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate
SMILESCOC(=O)C(=CC=CC(C)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2O3/c1-9(17)4-3-5-11(14(18)19-2)10-6-7-12(15)13(16)8-10/h3-8H,1-2H3
InChIKeyBWWGNQHYZJJVPZ-UHFFFAOYSA-N
MW299.15 g/mol
LogP3.69
Rot. Bonds4

About methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate

methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate (PubChem CID 123997240) has the molecular formula C14H12Cl2O3 and a molecular weight of 299.15 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate
PubChem CID123997240
Molecular FormulaC14H12Cl2O3
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate
SMILESCOC(=O)C(=CC=CC(C)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2O3/c1-9(17)4-3-5-11(14(18)19-2)10-6-7-12(15)13(16)8-10/h3-8H,1-2H3
InChIKeyBWWGNQHYZJJVPZ-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate (CID 123997240) is methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate is COC(=O)C(=CC=CC(C)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate?
The InChIKey is BWWGNQHYZJJVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O3/c1-9(17)4-3-5-11(14(18)19-2)10-6-7-12(15)13(16)8-10/h3-8H,1-2H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate?
methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate has a molecular weight of 299.15 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-6-oxohepta-2,4-dienoate is sourced from PubChem (CID 123997240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).