(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H17Cl4NO4 — CID 98418658

IUPAC(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1
InChIInChI=1S/C19H17Cl4NO4/c1-4-9-5-7-10(8-6-9)24-15(25)11-12(16(24)26)18(23)14(21)13(20)17(11,22)19(18,27-2)28-3/h5-8,11-12H,4H2,1-3H3/t11-,12-,17-,18-/m1/s1
InChIKeyTZOFGBODFLLKRK-GWIYSAMLSA-N
MW465.16 g/mol
LogP4.02
Rot. Bonds4

About (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98418658) has the molecular formula C19H17Cl4NO4 and a molecular weight of 465.16 g/mol. Its IUPAC name is (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98418658
Molecular FormulaC19H17Cl4NO4
Molecular Weight465.16 g/mol
Exact Mass462.99
IUPAC Name(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1
InChIInChI=1S/C19H17Cl4NO4/c1-4-9-5-7-10(8-6-9)24-15(25)11-12(16(24)26)18(23)14(21)13(20)17(11,22)19(18,27-2)28-3/h5-8,11-12H,4H2,1-3H3/t11-,12-,17-,18-/m1/s1
InChIKeyTZOFGBODFLLKRK-GWIYSAMLSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.16
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98418658) is (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1.
What is the InChIKey of (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TZOFGBODFLLKRK-GWIYSAMLSA-N. The full InChI is InChI=1S/C19H17Cl4NO4/c1-4-9-5-7-10(8-6-9)24-15(25)11-12(16(24)26)18(23)14(21)13(20)17(11,22)19(18,27-2)28-3/h5-8,11-12H,4H2,1-3H3/t11-,12-,17-,18-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 465.16 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-1,7,8,9-tetrachloro-4-(4-ethylphenyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98418658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).