(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H15Cl6NO3 — CID 99726289

IUPAC(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C19H15Cl6NO3/c1-2-3-8-29-10-6-4-9(5-7-10)26-15(27)11-12(16(26)28)18(23)14(21)13(20)17(11,22)19(18,24)25/h4-7,11-12H,2-3,8H2,1H3/t11-,12-,17-,18-/m1/s1
InChIKeyQGSYQFBLWLSBIH-GWIYSAMLSA-N
MW518.05 g/mol
LogP5.82
Rot. Bonds5

About (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99726289) has the molecular formula C19H15Cl6NO3 and a molecular weight of 518.05 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99726289
Molecular FormulaC19H15Cl6NO3
Molecular Weight518.05 g/mol
Exact Mass514.92
IUPAC Name(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C19H15Cl6NO3/c1-2-3-8-29-10-6-4-9(5-7-10)26-15(27)11-12(16(26)28)18(23)14(21)13(20)17(11,22)19(18,24)25/h4-7,11-12H,2-3,8H2,1H3/t11-,12-,17-,18-/m1/s1
InChIKeyQGSYQFBLWLSBIH-GWIYSAMLSA-N
XLogP5.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3114548
(1S,2R,6S,7S)-4-(4-bromophenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527760
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(4-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527750
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721659
(1R,2R,6S,7R)-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 98180106
(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
(6R,8S,12S)-4,10-bis(4-butoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162811627
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492197
(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 87490857
(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
N-[4-[(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 99725619

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99726289) is (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1.
What is the InChIKey of (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QGSYQFBLWLSBIH-GWIYSAMLSA-N. The full InChI is InChI=1S/C19H15Cl6NO3/c1-2-3-8-29-10-6-4-9(5-7-10)26-15(27)11-12(16(26)28)18(23)14(21)13(20)17(11,22)19(18,24)25/h4-7,11-12H,2-3,8H2,1H3/t11-,12-,17-,18-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 518.05 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99726289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).