3-[3-(4-butylphenyl)phenyl]oxolan-2-one

C20H22O2 — CID 67810188

IUPAC3-[3-(4-butylphenyl)phenyl]oxolan-2-one
SMILESCCCCc1ccc(-c2cccc(C3CCOC3=O)c2)cc1
InChIInChI=1S/C20H22O2/c1-2-3-5-15-8-10-16(11-9-15)17-6-4-7-18(14-17)19-12-13-22-20(19)21/h4,6-11,14,19H,2-3,5,12-13H2,1H3
InChIKeyZLRLPZFDDWLDQW-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.73
Rot. Bonds5

About 3-[3-(4-butylphenyl)phenyl]oxolan-2-one

3-[3-(4-butylphenyl)phenyl]oxolan-2-one (PubChem CID 67810188) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[3-(4-butylphenyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-[3-(4-butylphenyl)phenyl]oxolan-2-one
PubChem CID67810188
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name3-[3-(4-butylphenyl)phenyl]oxolan-2-one
SMILESCCCCc1ccc(-c2cccc(C3CCOC3=O)c2)cc1
InChIInChI=1S/C20H22O2/c1-2-3-5-15-8-10-16(11-9-15)17-6-4-7-18(14-17)19-12-13-22-20(19)21/h4,6-11,14,19H,2-3,5,12-13H2,1H3
InChIKeyZLRLPZFDDWLDQW-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
3-[3-(4-butylphenyl)propyl]oxan-2-one
CID 21247976
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
3-(4-butylphenyl)benzoic acid
CID 2757303
1-butyl-4-phenylbenzene;ethane
CID 143743409
3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-butylphenol
CID 174398804
3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butylphenyl)phenyl]oxolan-2-one?
The IUPAC name of 3-[3-(4-butylphenyl)phenyl]oxolan-2-one (CID 67810188) is 3-[3-(4-butylphenyl)phenyl]oxolan-2-one.
What is the SMILES notation for 3-[3-(4-butylphenyl)phenyl]oxolan-2-one?
The canonical SMILES for 3-[3-(4-butylphenyl)phenyl]oxolan-2-one is CCCCc1ccc(-c2cccc(C3CCOC3=O)c2)cc1.
What is the InChIKey of 3-[3-(4-butylphenyl)phenyl]oxolan-2-one?
The InChIKey is ZLRLPZFDDWLDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-2-3-5-15-8-10-16(11-9-15)17-6-4-7-18(14-17)19-12-13-22-20(19)21/h4,6-11,14,19H,2-3,5,12-13H2,1H3.
What are the key properties of 3-[3-(4-butylphenyl)phenyl]oxolan-2-one?
3-[3-(4-butylphenyl)phenyl]oxolan-2-one has a molecular weight of 294.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butylphenyl)phenyl]oxolan-2-one is sourced from PubChem (CID 67810188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).