2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

C27H30F2O3 — CID 91210080

IUPAC2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C27H30F2O3/c1-16-12-20(19-4-6-22(7-5-19)27(3,28)29)13-17(2)24(16)25-23(30)15-21(26(25)31)14-18-8-10-32-11-9-18/h4-7,12-13,18,21,25H,8-11,14-15H2,1-3H3
InChIKeyQGKOTLQGPMVHBC-UHFFFAOYSA-N
MW440.53 g/mol
LogP6.14
Rot. Bonds5

About 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (PubChem CID 91210080) has the molecular formula C27H30F2O3 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
PubChem CID91210080
Molecular FormulaC27H30F2O3
Molecular Weight440.53 g/mol
Exact Mass440.22
IUPAC Name2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C27H30F2O3/c1-16-12-20(19-4-6-22(7-5-19)27(3,28)29)13-17(2)24(16)25-23(30)15-21(26(25)31)14-18-8-10-32-11-9-18/h4-7,12-13,18,21,25H,8-11,14-15H2,1-3H3
InChIKeyQGKOTLQGPMVHBC-UHFFFAOYSA-N
XLogP6.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 56.14
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-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (CID 91210080) is 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is Cc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O.
What is the InChIKey of 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is QGKOTLQGPMVHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O3/c1-16-12-20(19-4-6-22(7-5-19)27(3,28)29)13-17(2)24(16)25-23(30)15-21(26(25)31)14-18-8-10-32-11-9-18/h4-7,12-13,18,21,25H,8-11,14-15H2,1-3H3.
What are the key properties of 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 440.53 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 91210080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).