4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one

C25H29FO2 — CID 91428637

IUPAC4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one
SMILESCCc1ccc(-c2ccc(F)cc2)cc1C1C(=O)CC2CCC(CC2)CC1O
InChIInChI=1S/C25H29FO2/c1-2-18-7-8-20(19-9-11-21(26)12-10-19)15-22(18)25-23(27)13-16-3-4-17(6-5-16)14-24(25)28/h7-12,15-17,23,25,27H,2-6,13-14H2,1H3
InChIKeyDQBZSOFKPOIVPM-UHFFFAOYSA-N
MW380.50 g/mol
LogP5.67
Rot. Bonds3

About 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one

4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one (PubChem CID 91428637) has the molecular formula C25H29FO2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one
PubChem CID91428637
Molecular FormulaC25H29FO2
Molecular Weight380.50 g/mol
Exact Mass380.22
IUPAC Name4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one
SMILESCCc1ccc(-c2ccc(F)cc2)cc1C1C(=O)CC2CCC(CC2)CC1O
InChIInChI=1S/C25H29FO2/c1-2-18-7-8-20(19-9-11-21(26)12-10-19)15-22(18)25-23(27)13-16-3-4-17(6-5-16)14-24(25)28/h7-12,15-17,23,25,27H,2-6,13-14H2,1H3
InChIKeyDQBZSOFKPOIVPM-UHFFFAOYSA-N
XLogP5.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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NFAT-mediated transcription inhibitor NFAT-133
CID 38354488
(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 127046430
2-[Hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-yl-1-cyclohexanone
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CID 24881609
6-(4-Fluorophenyl)-5-hydroxy-1-phenylhexan-3-one
CID 24881683
5-Hydroxy-6-naphthalen-2-yl-1-phenylhexan-3-one
CID 24881684
1-(3,4-Dimethylphenyl)-5-hydroxyoctan-3-one
CID 156010171
1-(4-Fluorophenyl)-4-methoxy-5-naphthalen-1-ylpentan-2-one
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CID 24881745

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one?
The IUPAC name of 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one (CID 91428637) is 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one.
What is the SMILES notation for 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one?
The canonical SMILES for 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one is CCc1ccc(-c2ccc(F)cc2)cc1C1C(=O)CC2CCC(CC2)CC1O.
What is the InChIKey of 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one?
The InChIKey is DQBZSOFKPOIVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO2/c1-2-18-7-8-20(19-9-11-21(26)12-10-19)15-22(18)25-23(27)13-16-3-4-17(6-5-16)14-24(25)28/h7-12,15-17,23,25,27H,2-6,13-14H2,1H3.
What are the key properties of 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one?
4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one has a molecular weight of 380.50 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one is sourced from PubChem (CID 91428637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).