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

C21H18ClFO2 — CID 58509732

IUPAC(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H18ClFO2/c1-11-2-3-12(13-6-7-18(23)17(22)10-13)9-16(11)19-20(24)14-4-5-15(8-14)21(19)25/h2-3,6-7,9-10,14-15,24H,4-5,8H2,1H3/t14-,15+/m1/s1
InChIKeyKVPRTBGUQUZCCG-CABCVRRESA-N
MW356.82 g/mol
LogP5.72
Rot. Bonds2

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

(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509732) has the molecular formula C21H18ClFO2 and a molecular weight of 356.82 g/mol. Its IUPAC name is (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509732
Molecular FormulaC21H18ClFO2
Molecular Weight356.82 g/mol
Exact Mass356.10
IUPAC Name(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H18ClFO2/c1-11-2-3-12(13-6-7-18(23)17(22)10-13)9-16(11)19-20(24)14-4-5-15(8-14)21(19)25/h2-3,6-7,9-10,14-15,24H,4-5,8H2,1H3/t14-,15+/m1/s1
InChIKeyKVPRTBGUQUZCCG-CABCVRRESA-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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509732) is (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is KVPRTBGUQUZCCG-CABCVRRESA-N. The full InChI is InChI=1S/C21H18ClFO2/c1-11-2-3-12(13-6-7-18(23)17(22)10-13)9-16(11)19-20(24)14-4-5-15(8-14)21(19)25/h2-3,6-7,9-10,14-15,24H,4-5,8H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-(3-chloro-4-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 (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).