2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate

C12H10Cl2O4 — CID 56945838

IUPAC2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate
SMILESC=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C12H10Cl2O4/c1-7(11(15)17-2)6-18-12(16)10-8(13)4-3-5-9(10)14/h3-5H,1,6H2,2H3
InChIKeyUOMADYRYTYRTGU-UHFFFAOYSA-N
MW289.11 g/mol
LogP2.88
Rot. Bonds4

About 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate

2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate (PubChem CID 56945838) has the molecular formula C12H10Cl2O4 and a molecular weight of 289.11 g/mol. Its IUPAC name is 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate
PubChem CID56945838
Molecular FormulaC12H10Cl2O4
Molecular Weight289.11 g/mol
Exact Mass288.00
IUPAC Name2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate
SMILESC=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C12H10Cl2O4/c1-7(11(15)17-2)6-18-12(16)10-8(13)4-3-5-9(10)14/h3-5H,1,6H2,2H3
InChIKeyUOMADYRYTYRTGU-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate?
The IUPAC name of 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate (CID 56945838) is 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate.
What is the SMILES notation for 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate?
The canonical SMILES for 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate is C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)OC.
What is the InChIKey of 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate?
The InChIKey is UOMADYRYTYRTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O4/c1-7(11(15)17-2)6-18-12(16)10-8(13)4-3-5-9(10)14/h3-5H,1,6H2,2H3.
What are the key properties of 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate?
2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate has a molecular weight of 289.11 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate is sourced from PubChem (CID 56945838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).