2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one

C20H22O — CID 81416301

IUPAC2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-3-20(4-2)18(14-19(20)21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3
InChIKeyZQGPHOUGKCBIFT-UHFFFAOYSA-N
MW278.40 g/mol
LogP5.22
Rot. Bonds4

About 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one

2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one (PubChem CID 81416301) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
PubChem CID81416301
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-3-20(4-2)18(14-19(20)21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3
InChIKeyZQGPHOUGKCBIFT-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one?
The IUPAC name of 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one (CID 81416301) is 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one.
What is the SMILES notation for 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one?
The canonical SMILES for 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one is CCC1(CC)C(=O)CC1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one?
The InChIKey is ZQGPHOUGKCBIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-3-20(4-2)18(14-19(20)21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3.
What are the key properties of 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one?
2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one has a molecular weight of 278.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one is sourced from PubChem (CID 81416301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).