3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one

C16H15Cl3O3 — CID 142271784

IUPAC3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
SMILESCCCOc1c(Cl)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C16H15Cl3O3/c1-2-8-22-16-11(18)7-6-9(14(16)19)15(21)13-10(17)4-3-5-12(13)20/h6-7H,2-5,8H2,1H3
InChIKeyXOXYVVNWBYBJAQ-UHFFFAOYSA-N
MW361.65 g/mol
LogP5.21
Rot. Bonds5

About 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one

3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one (PubChem CID 142271784) has the molecular formula C16H15Cl3O3 and a molecular weight of 361.65 g/mol. Its IUPAC name is 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
PubChem CID142271784
Molecular FormulaC16H15Cl3O3
Molecular Weight361.65 g/mol
Exact Mass360.01
IUPAC Name3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
SMILESCCCOc1c(Cl)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C16H15Cl3O3/c1-2-8-22-16-11(18)7-6-9(14(16)19)15(21)13-10(17)4-3-5-12(13)20/h6-7H,2-5,8H2,1H3
InChIKeyXOXYVVNWBYBJAQ-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one (CID 142271784) is 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one is CCCOc1c(Cl)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl.
What is the InChIKey of 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one?
The InChIKey is XOXYVVNWBYBJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3O3/c1-2-8-22-16-11(18)7-6-9(14(16)19)15(21)13-10(17)4-3-5-12(13)20/h6-7H,2-5,8H2,1H3.
What are the key properties of 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one?
3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one has a molecular weight of 361.65 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 142271784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).