1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride

C26H24Cl6O4 — CID 167588027

IUPAC1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride
SMILESCC1(C)C=Cc2ccccc2O1.CC1(C)Oc2ccccc2C2C1C(=O)C2(Cl)Cl.O=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl2O2.C11H12O.C2Cl4O/c1-12(2)10-9(13(14,15)11(10)16)7-5-3-4-6-8(7)17-12;1-11(2)8-7-9-5-3-4-6-10(9)12-11;3-1(7)2(4,5)6/h3-6,9-10H,1-2H3;3-8H,1-2H3;
InChIKeyIAZILUBIJXRGGB-UHFFFAOYSA-N
MW613.19 g/mol
LogP8.31
Rot. Bonds

About 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride

1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride (PubChem CID 167588027) has the molecular formula C26H24Cl6O4 and a molecular weight of 613.19 g/mol. Its IUPAC name is 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride.

Molecular Properties

Compound Name1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride
PubChem CID167588027
Molecular FormulaC26H24Cl6O4
Molecular Weight613.19 g/mol
Exact Mass609.98
IUPAC Name1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride
SMILESCC1(C)C=Cc2ccccc2O1.CC1(C)Oc2ccccc2C2C1C(=O)C2(Cl)Cl.O=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H12Cl2O2.C11H12O.C2Cl4O/c1-12(2)10-9(13(14,15)11(10)16)7-5-3-4-6-8(7)17-12;1-11(2)8-7-9-5-3-4-6-10(9)12-11;3-1(7)2(4,5)6/h3-6,9-10H,1-2H3;3-8H,1-2H3;
InChIKeyIAZILUBIJXRGGB-UHFFFAOYSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.19
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-fluoro-N-oxochromene-2-carboxamide
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CID 12934382

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride?
The IUPAC name of 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride (CID 167588027) is 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride.
What is the SMILES notation for 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride?
The canonical SMILES for 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride is CC1(C)C=Cc2ccccc2O1.CC1(C)Oc2ccccc2C2C1C(=O)C2(Cl)Cl.O=C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride?
The InChIKey is IAZILUBIJXRGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O2.C11H12O.C2Cl4O/c1-12(2)10-9(13(14,15)11(10)16)7-5-3-4-6-8(7)17-12;1-11(2)8-7-9-5-3-4-6-10(9)12-11;3-1(7)2(4,5)6/h3-6,9-10H,1-2H3;3-8H,1-2H3;.
What are the key properties of 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride?
1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride has a molecular weight of 613.19 g/mol, XLogP of 8.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3,3-dimethyl-2a,8b-dihydrocyclobuta[c]chromen-2-one;2,2-dimethylchromene;2,2,2-trichloroacetyl chloride is sourced from PubChem (CID 167588027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).