2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one

C15H13FO2 — CID 118330524

IUPAC2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(F)ccc1-c1ccccc(C)c1=O
InChIInChI=1S/C15H13FO2/c1-10-5-3-4-6-13(15(10)17)12-8-7-11(16)9-14(12)18-2/h3-9H,1-2H3
InChIKeyHQBWQKXPJSVMSD-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.17
Rot. Bonds2

About 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one

2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 118330524) has the molecular formula C15H13FO2 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one
PubChem CID118330524
Molecular FormulaC15H13FO2
Molecular Weight244.27 g/mol
Exact Mass244.09
IUPAC Name2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(F)ccc1-c1ccccc(C)c1=O
InChIInChI=1S/C15H13FO2/c1-10-5-3-4-6-13(15(10)17)12-8-7-11(16)9-14(12)18-2/h3-9H,1-2H3
InChIKeyHQBWQKXPJSVMSD-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58004087
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CID 56708842
4-(5-fluoro-2-methylphenyl)-3-methoxybenzoic acid
CID 53225605
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
2-[4-fluoro-2-(2-methoxyphenyl)phenyl]acetic acid
CID 162623487
5-(4-fluoro-2-methoxyphenyl)-1H-pyridin-2-one
CID 122200254
[3-methoxy-4-(2-methylphenyl)phenyl]methanamine
CID 154814905
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
2-(5-fluoro-2-methylphenyl)-6-methoxyphenol
CID 83128791
4-fluoro-1-methoxy-2-[2-(trifluoromethoxy)phenyl]benzene
CID 134630084
1-[4-fluoro-3-(2-methoxyphenyl)-5-methylphenyl]ethanone
CID 118330428

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one (CID 118330524) is 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one is COc1cc(F)ccc1-c1ccccc(C)c1=O.
What is the InChIKey of 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is HQBWQKXPJSVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c1-10-5-3-4-6-13(15(10)17)12-8-7-11(16)9-14(12)18-2/h3-9H,1-2H3.
What are the key properties of 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one?
2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 244.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methoxyphenyl)-7-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 118330524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).