(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C21H18ClFO2 — CID 147997086

IUPAC(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)C2CC[C@H](C2)C1=O
InChIInChI=1S/C21H18ClFO2/c1-11-2-3-12(16-7-6-15(22)10-18(16)23)9-17(11)19-20(24)13-4-5-14(8-13)21(19)25/h2-3,6-7,9-10,13-14,24H,4-5,8H2,1H3/t13?,14-/m1/s1
InChIKeyIWFMQOBQTQGSDM-ARLHGKGLSA-N
MW356.82 g/mol
LogP5.72
Rot. Bonds2

About (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 147997086) has the molecular formula C21H18ClFO2 and a molecular weight of 356.82 g/mol. Its IUPAC name is (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID147997086
Molecular FormulaC21H18ClFO2
Molecular Weight356.82 g/mol
Exact Mass356.10
IUPAC Name(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)C2CC[C@H](C2)C1=O
InChIInChI=1S/C21H18ClFO2/c1-11-2-3-12(16-7-6-15(22)10-18(16)23)9-17(11)19-20(24)13-4-5-14(8-13)21(19)25/h2-3,6-7,9-10,13-14,24H,4-5,8H2,1H3/t13?,14-/m1/s1
InChIKeyIWFMQOBQTQGSDM-ARLHGKGLSA-N
XLogP5.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.82
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667776
(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667828
3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76808003
3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76808055
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
4-hydroxy-3-[2-methyl-5-(3-methylphenyl)phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76808013
3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76808016
(1R,5R)-3-[5-(2,4-dichlorophenyl)-2-methoxyphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509707
4-hydroxy-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]oct-3-en-2-one
CID 76807968
(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 66684407
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 77178053
(1S,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-phenoxycarbothioyloxybicyclo[3.2.1]oct-3-en-2-one
CID 89042355

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 147997086) is (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)C2CC[C@H](C2)C1=O.
What is the InChIKey of (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is IWFMQOBQTQGSDM-ARLHGKGLSA-N. The full InChI is InChI=1S/C21H18ClFO2/c1-11-2-3-12(16-7-6-15(22)10-18(16)23)9-17(11)19-20(24)13-4-5-14(8-13)21(19)25/h2-3,6-7,9-10,13-14,24H,4-5,8H2,1H3/t13?,14-/m1/s1.
What are the key properties of (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 356.82 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 147997086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).