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

C20H15Cl2FO2 — CID 58509656

IUPAC(1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C(c2cc(-c3ccc(Cl)cc3F)ccc2Cl)=C(O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H15Cl2FO2/c21-13-4-5-14(17(23)9-13)10-3-6-16(22)15(8-10)18-19(24)11-1-2-12(7-11)20(18)25/h3-6,8-9,11-12,24H,1-2,7H2/t11-,12+/m1/s1
InChIKeyNGCKFAWBLBUDHP-NEPJUHHUSA-N
MW377.24 g/mol
LogP6.07
Rot. Bonds2

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

(1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509656) has the molecular formula C20H15Cl2FO2 and a molecular weight of 377.24 g/mol. Its IUPAC name is (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509656
Molecular FormulaC20H15Cl2FO2
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name(1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C(c2cc(-c3ccc(Cl)cc3F)ccc2Cl)=C(O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H15Cl2FO2/c21-13-4-5-14(17(23)9-13)10-3-6-16(22)15(8-10)18-19(24)11-1-2-12(7-11)20(18)25/h3-6,8-9,11-12,24H,1-2,7H2/t11-,12+/m1/s1
InChIKeyNGCKFAWBLBUDHP-NEPJUHHUSA-N
XLogP6.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.24
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509656) is (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is O=C1C(c2cc(-c3ccc(Cl)cc3F)ccc2Cl)=C(O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is NGCKFAWBLBUDHP-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H15Cl2FO2/c21-13-4-5-14(17(23)9-13)10-3-6-16(22)15(8-10)18-19(24)11-1-2-12(7-11)20(18)25/h3-6,8-9,11-12,24H,1-2,7H2/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 377.24 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-chloro-5-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).