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

C22H20ClFO2 — CID 58509734

IUPAC(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20ClFO2/c1-2-12-3-4-13(14-7-8-19(24)18(23)11-14)10-17(12)20-21(25)15-5-6-16(9-15)22(20)26/h3-4,7-8,10-11,15-16,25H,2,5-6,9H2,1H3/t15-,16+/m1/s1
InChIKeyJDJRXZUQUDILDQ-CVEARBPZSA-N
MW370.85 g/mol
LogP5.98
Rot. Bonds3

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

(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509734) has the molecular formula C22H20ClFO2 and a molecular weight of 370.85 g/mol. Its IUPAC name is (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509734
Molecular FormulaC22H20ClFO2
Molecular Weight370.85 g/mol
Exact Mass370.11
IUPAC Name(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H20ClFO2/c1-2-12-3-4-13(14-7-8-19(24)18(23)11-14)10-17(12)20-21(25)15-5-6-16(9-15)22(20)26/h3-4,7-8,10-11,15-16,25H,2,5-6,9H2,1H3/t15-,16+/m1/s1
InChIKeyJDJRXZUQUDILDQ-CVEARBPZSA-N
XLogP5.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.85
LogP ≤ 55.98
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-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509734) is (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-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-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-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-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is JDJRXZUQUDILDQ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H20ClFO2/c1-2-12-3-4-13(14-7-8-19(24)18(23)11-14)10-17(12)20-21(25)15-5-6-16(9-15)22(20)26/h3-4,7-8,10-11,15-16,25H,2,5-6,9H2,1H3/t15-,16+/m1/s1.
What are the key properties of (1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 370.85 g/mol, XLogP of 5.98, 3 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-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).