2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

C26H29ClO3 — CID 91518992

IUPAC2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C26H29ClO3/c1-16-11-21(20-3-5-22(27)6-4-20)12-17(2)25(16)26-23(28)14-19(15-24(26)29)13-18-7-9-30-10-8-18/h3-6,11-12,18-19,26H,7-10,13-15H2,1-2H3
InChIKeyJFGGSJXJIMKMDZ-UHFFFAOYSA-N
MW424.97 g/mol
LogP6.07
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (PubChem CID 91518992) has the molecular formula C26H29ClO3 and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
PubChem CID91518992
Molecular FormulaC26H29ClO3
Molecular Weight424.97 g/mol
Exact Mass424.18
IUPAC Name2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C26H29ClO3/c1-16-11-21(20-3-5-22(27)6-4-20)12-17(2)25(16)26-23(28)14-19(15-24(26)29)13-18-7-9-30-10-8-18/h3-6,11-12,18-19,26H,7-10,13-15H2,1-2H3
InChIKeyJFGGSJXJIMKMDZ-UHFFFAOYSA-N
XLogP6.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (CID 91518992) is 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is Cc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
The InChIKey is JFGGSJXJIMKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO3/c1-16-11-21(20-3-5-22(27)6-4-20)12-17(2)25(16)26-23(28)14-19(15-24(26)29)13-18-7-9-30-10-8-18/h3-6,11-12,18-19,26H,7-10,13-15H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?
2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 424.97 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91518992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).