2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one

C14H15FO3 — CID 175942591

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
SMILESCOc1ccc(CC2C=C(O)CCC2=O)cc1F
InChIInChI=1S/C14H15FO3/c1-18-14-5-2-9(7-12(14)15)6-10-8-11(16)3-4-13(10)17/h2,5,7-8,10,16H,3-4,6H2,1H3
InChIKeyWSASWMQEZHZOPJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.80
Rot. Bonds3

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one

2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one (PubChem CID 175942591) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
PubChem CID175942591
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
SMILESCOc1ccc(CC2C=C(O)CCC2=O)cc1F
InChIInChI=1S/C14H15FO3/c1-18-14-5-2-9(7-12(14)15)6-10-8-11(16)3-4-13(10)17/h2,5,7-8,10,16H,3-4,6H2,1H3
InChIKeyWSASWMQEZHZOPJ-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
[2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009861
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955063
2-[(3-fluoro-4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 60612459
N-[2-(aminomethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)acetamide;hydrochloride
CID 119609283
(3S,3aR,7aS)-3-[(3-fluoro-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
CID 71462947
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66075685
1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one (CID 175942591) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one is COc1ccc(CC2C=C(O)CCC2=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
The InChIKey is WSASWMQEZHZOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c1-18-14-5-2-9(7-12(14)15)6-10-8-11(16)3-4-13(10)17/h2,5,7-8,10,16H,3-4,6H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one has a molecular weight of 250.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxycyclohex-3-en-1-one is sourced from PubChem (CID 175942591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).