3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one

C14H15ClO2 — CID 65172036

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one
SMILESCOc1ccc(Cl)cc1CC1=CC(=O)CCC1
InChIInChI=1S/C14H15ClO2/c1-17-14-6-5-12(15)9-11(14)7-10-3-2-4-13(16)8-10/h5-6,8-9H,2-4,7H2,1H3
InChIKeyZTPVDHDWECZUSK-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.57
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one

3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one (PubChem CID 65172036) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one
PubChem CID65172036
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one
SMILESCOc1ccc(Cl)cc1CC1=CC(=O)CCC1
InChIInChI=1S/C14H15ClO2/c1-17-14-6-5-12(15)9-11(14)7-10-3-2-4-13(16)8-10/h5-6,8-9H,2-4,7H2,1H3
InChIKeyZTPVDHDWECZUSK-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
2-[(5-chloro-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83209123
1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661242
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
1-[5-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862598
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
4-chloro-2-(3-chlorohexyl)-1-methoxybenzene
CID 63460736
1-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974430
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
CID 82159776
2-(5-chloro-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067216

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one (CID 65172036) is 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one is COc1ccc(Cl)cc1CC1=CC(=O)CCC1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one?
The InChIKey is ZTPVDHDWECZUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-17-14-6-5-12(15)9-11(14)7-10-3-2-4-13(16)8-10/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one?
3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one has a molecular weight of 250.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 65172036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).