3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one

C14H15ClO2 — CID 107382719

IUPAC3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one
SMILESCOc1cc(C2=CC(=O)CCCC2)ccc1Cl
InChIInChI=1S/C14H15ClO2/c1-17-14-9-11(6-7-13(14)15)10-4-2-3-5-12(16)8-10/h6-9H,2-5H2,1H3
InChIKeyZMOHSXWDTBDYKM-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.88
Rot. Bonds2

About 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one

3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one (PubChem CID 107382719) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one
PubChem CID107382719
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one
SMILESCOc1cc(C2=CC(=O)CCCC2)ccc1Cl
InChIInChI=1S/C14H15ClO2/c1-17-14-9-11(6-7-13(14)15)10-4-2-3-5-12(16)8-10/h6-9H,2-5H2,1H3
InChIKeyZMOHSXWDTBDYKM-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one
CID 79699690
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
CID 79712172
1,3-dichloro-5-(4-chloro-3-methoxyphenyl)benzene
CID 118811160
3-(2-chlorophenyl)cyclohept-2-en-1-one
CID 107382715
3-(2-fluoro-3-methoxyphenyl)cyclohept-2-en-1-one
CID 107383000
1-[2-(4-chloro-3-methoxyphenyl)phenyl]ethanone
CID 79711690
1-[5-(4-chloro-3-methoxyphenyl)furan-2-yl]ethanone
CID 107622692
4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769438
1-(4-chloro-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 107622002
3-(3-aminophenyl)cyclohex-2-en-1-one
CID 82647397
1,2,5-trichloro-3-(4-chloro-3-methoxyphenyl)benzene
CID 134627061

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one (CID 107382719) is 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one is COc1cc(C2=CC(=O)CCCC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one?
The InChIKey is ZMOHSXWDTBDYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-17-14-9-11(6-7-13(14)15)10-4-2-3-5-12(16)8-10/h6-9H,2-5H2,1H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one?
3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one has a molecular weight of 250.72 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)cyclohept-2-en-1-one is sourced from PubChem (CID 107382719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).