4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one

C23H23FO3 — CID 77405200

IUPAC4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C1C(=O)C2C3CCC(O3)C2C1O
InChIInChI=1S/C23H23FO3/c1-2-12-11-14(13-3-6-15(24)7-4-13)5-8-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-22,25H,2,9-10H2,1H3
InChIKeyBHUVJVZXBWRVAP-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.88
Rot. Bonds3

About 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one

4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 77405200) has the molecular formula C23H23FO3 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID77405200
Molecular FormulaC23H23FO3
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C1C(=O)C2C3CCC(O3)C2C1O
InChIInChI=1S/C23H23FO3/c1-2-12-11-14(13-3-6-15(24)7-4-13)5-8-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-22,25H,2,9-10H2,1H3
InChIKeyBHUVJVZXBWRVAP-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-Fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 67283628
(1RS,2SR,6RS,7SR,8RS)-8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo-[5.2.1.02,6]decane-3,5-dione
CID 67284052
(1S,2R,6S,7R,8R)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079383
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4-difluorophenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079446
(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079453
(1S,2R,6S,7R,8S)-8-(3-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079474
(1S,2R,6S,7S,8R)-8-(3,4-difluorobenzoyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079528
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-fluorophenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079543
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,5-difluorophenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079632
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3,4-difluorophenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079633
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079660
(1S,2R,6S,7R,8S)-8-(4-fluorophenyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 68079682

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one (CID 77405200) is 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one is CCc1cc(-c2ccc(F)cc2)ccc1C1C(=O)C2C3CCC(O3)C2C1O.
What is the InChIKey of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is BHUVJVZXBWRVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO3/c1-2-12-11-14(13-3-6-15(24)7-4-13)5-8-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-22,25H,2,9-10H2,1H3.
What are the key properties of 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one?
4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 366.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(4-fluorophenyl)phenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 77405200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).