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

C22H20ClFO3 — CID 58061070

IUPAC(1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C22H20ClFO3/c1-2-12-5-6-15(27-16-7-8-19(24)18(23)11-16)10-17(12)20-21(25)13-3-4-14(9-13)22(20)26/h5-8,10-11,13-14,25H,2-4,9H2,1H3/t13-,14-/m1/s1
InChIKeyDYIMIFDLYHZYKU-ZIAGYGMSSA-N
MW386.85 g/mol
LogP6.10
Rot. Bonds4

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

(1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061070) has the molecular formula C22H20ClFO3 and a molecular weight of 386.85 g/mol. Its IUPAC name is (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061070
Molecular FormulaC22H20ClFO3
Molecular Weight386.85 g/mol
Exact Mass386.11
IUPAC Name(1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C22H20ClFO3/c1-2-12-5-6-15(27-16-7-8-19(24)18(23)11-16)10-17(12)20-21(25)13-3-4-14(9-13)22(20)26/h5-8,10-11,13-14,25H,2-4,9H2,1H3/t13-,14-/m1/s1
InChIKeyDYIMIFDLYHZYKU-ZIAGYGMSSA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58061070) is (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2ccc(F)c(Cl)c2)cc1C1=C(O)[C@@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is DYIMIFDLYHZYKU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H20ClFO3/c1-2-12-5-6-15(27-16-7-8-19(24)18(23)11-16)10-17(12)20-21(25)13-3-4-14(9-13)22(20)26/h5-8,10-11,13-14,25H,2-4,9H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 386.85 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[5-(3-chloro-4-fluorophenoxy)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).