5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one

C21H12Cl6O2 — CID 10505839

IUPAC5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESCc1ccc(C2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H12Cl6O2/c1-9-2-4-10(5-3-9)18-14(11-6-7-12(22)13(23)8-11)21(29-18)19(26)15(24)17(28)16(25)20(21)27/h2-8,14,18H,1H3
InChIKeyBCNVUFQDIAWGOC-UHFFFAOYSA-N
MW509.04 g/mol
LogP7.86
Rot. Bonds2

About 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one

5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one (PubChem CID 10505839) has the molecular formula C21H12Cl6O2 and a molecular weight of 509.04 g/mol. Its IUPAC name is 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one.

Molecular Properties

Compound Name5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one
PubChem CID10505839
Molecular FormulaC21H12Cl6O2
Molecular Weight509.04 g/mol
Exact Mass505.90
IUPAC Name5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one
SMILESCc1ccc(C2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H12Cl6O2/c1-9-2-4-10(5-3-9)18-14(11-6-7-12(22)13(23)8-11)21(29-18)19(26)15(24)17(28)16(25)20(21)27/h2-8,14,18H,1H3
InChIKeyBCNVUFQDIAWGOC-UHFFFAOYSA-N
XLogP7.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The IUPAC name of 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one (CID 10505839) is 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one.
What is the SMILES notation for 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The canonical SMILES for 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one is Cc1ccc(C2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)C2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one?
The InChIKey is BCNVUFQDIAWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl6O2/c1-9-2-4-10(5-3-9)18-14(11-6-7-12(22)13(23)8-11)21(29-18)19(26)15(24)17(28)16(25)20(21)27/h2-8,14,18H,1H3.
What are the key properties of 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one?
5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one has a molecular weight of 509.04 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,9-tetrachloro-3-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1-oxaspiro[3.5]nona-5,8-dien-7-one is sourced from PubChem (CID 10505839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).