ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one

C22H29FO2 — CID 143789443

IUPACethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC.CCc1ccc(-c2cc(OC)ccc2F)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C20H23FO2.C2H6/c1-6-13-7-9-15(17(11-13)19(22)20(2,3)4)16-12-14(23-5)8-10-18(16)21;1-2/h7-12H,6H2,1-5H3;1-2H3
InChIKeyZLZBBQMPNSKNOX-UHFFFAOYSA-N
MW344.47 g/mol
LogP6.32
Rot. Bonds4

About ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one

ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 143789443) has the molecular formula C22H29FO2 and a molecular weight of 344.47 g/mol. Its IUPAC name is ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Nameethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID143789443
Molecular FormulaC22H29FO2
Molecular Weight344.47 g/mol
Exact Mass344.22
IUPAC Nameethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC.CCc1ccc(-c2cc(OC)ccc2F)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C20H23FO2.C2H6/c1-6-13-7-9-15(17(11-13)19(22)20(2,3)4)16-12-14(23-5)8-10-18(16)21;1-2/h7-12H,6H2,1-5H3;1-2H3
InChIKeyZLZBBQMPNSKNOX-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoro-5-methoxyphenyl)-5-(hydroxymethyl)benzoic acid
CID 57467590
ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]propan-1-ol
CID 143789047
[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-(1-methylcyclopropyl)methanol
CID 143788779
2-[3-(2-fluoro-5-methoxyphenyl)-4-methoxyphenyl]acetic acid
CID 176513629
1-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 58728327
tert-butyl-[[3-(3,3-dimethylbut-1-en-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-dimethylsilane;[3-(3,3-dimethylbut-1-en-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 158180652
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341
[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 175927723
1-(2-fluoro-5-methoxyphenyl)propan-1-one
CID 71322080
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227234
1-[4-(2-fluoro-4-methoxyphenyl)phenyl]propan-2-one
CID 82541027
(2,5-diethylphenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 102884367

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one (CID 143789443) is ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one is CC.CCc1ccc(-c2cc(OC)ccc2F)c(C(=O)C(C)(C)C)c1.
What is the InChIKey of ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is ZLZBBQMPNSKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2.C2H6/c1-6-13-7-9-15(17(11-13)19(22)20(2,3)4)16-12-14(23-5)8-10-18(16)21;1-2/h7-12H,6H2,1-5H3;1-2H3.
What are the key properties of ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one?
ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 344.47 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 143789443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).