(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C21H19Cl2NO3 — CID 88576181

IUPAC(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H19Cl2NO3/c1-2-11-5-6-15(27-21-17(23)8-14(22)10-24-21)9-16(11)18-19(25)12-3-4-13(7-12)20(18)26/h5-6,8-10,12-13,25H,2-4,7H2,1H3/t12-,13+/m1/s1
InChIKeyVZJBEQZXSIAUMG-OLZOCXBDSA-N
MW404.29 g/mol
LogP6.01
Rot. Bonds4

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

(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 88576181) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID88576181
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H19Cl2NO3/c1-2-11-5-6-15(27-21-17(23)8-14(22)10-24-21)9-16(11)18-19(25)12-3-4-13(7-12)20(18)26/h5-6,8-10,12-13,25H,2-4,7H2,1H3/t12-,13+/m1/s1
InChIKeyVZJBEQZXSIAUMG-OLZOCXBDSA-N
XLogP6.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 88576181) is (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is VZJBEQZXSIAUMG-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c1-2-11-5-6-15(27-21-17(23)8-14(22)10-24-21)9-16(11)18-19(25)12-3-4-13(7-12)20(18)26/h5-6,8-10,12-13,25H,2-4,7H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 404.29 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 88576181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).