2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one

C16H15ClO2 — CID 144649365

IUPAC2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one
SMILESC#Cc1cc(Cl)c(C2C(=C)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H15ClO2/c1-4-11-8-12(17)16(14(9-11)19-3)15-10(2)6-5-7-13(15)18/h1,8-9,15H,2,5-7H2,3H3
InChIKeyLOZZKNHENZPAGG-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.72
Rot. Bonds2

About 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one

2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one (PubChem CID 144649365) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one
PubChem CID144649365
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one
SMILESC#Cc1cc(Cl)c(C2C(=C)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H15ClO2/c1-4-11-8-12(17)16(14(9-11)19-3)15-10(2)6-5-7-13(15)18/h1,8-9,15H,2,5-7H2,3H3
InChIKeyLOZZKNHENZPAGG-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one?
The IUPAC name of 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one (CID 144649365) is 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one.
What is the SMILES notation for 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one?
The canonical SMILES for 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one is C#Cc1cc(Cl)c(C2C(=C)CCCC2=O)c(OC)c1.
What is the InChIKey of 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one?
The InChIKey is LOZZKNHENZPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2/c1-4-11-8-12(17)16(14(9-11)19-3)15-10(2)6-5-7-13(15)18/h1,8-9,15H,2,5-7H2,3H3.
What are the key properties of 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one?
2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one has a molecular weight of 274.75 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-methylidenecyclohexan-1-one is sourced from PubChem (CID 144649365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).