(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C24H25Cl2NO3 — CID 123968815

IUPAC(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C24H25Cl2NO3/c1-5-13-6-7-15(30-22-18(26)10-14(25)12-27-22)11-16(13)19-20(28)17-8-9-24(4,21(19)29)23(17,2)3/h6-7,10-12,17,19H,5,8-9H2,1-4H3/t17-,19?,24+/m0/s1
InChIKeySGNMZKMXHLTOBL-YYXVYQJDSA-N
MW446.37 g/mol
LogP6.42
Rot. Bonds4

About (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 123968815) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID123968815
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C24H25Cl2NO3/c1-5-13-6-7-15(30-22-18(26)10-14(25)12-27-22)11-16(13)19-20(28)17-8-9-24(4,21(19)29)23(17,2)3/h6-7,10-12,17,19H,5,8-9H2,1-4H3/t17-,19?,24+/m0/s1
InChIKeySGNMZKMXHLTOBL-YYXVYQJDSA-N
XLogP6.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 123968815) is (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ncc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C.
What is the InChIKey of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is SGNMZKMXHLTOBL-YYXVYQJDSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c1-5-13-6-7-15(30-22-18(26)10-14(25)12-27-22)11-16(13)19-20(28)17-8-9-24(4,21(19)29)23(17,2)3/h6-7,10-12,17,19H,5,8-9H2,1-4H3/t17-,19?,24+/m0/s1.
What are the key properties of (1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 446.37 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 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]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 123968815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).