1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one

C27H34O3 — CID 73011547

IUPAC1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)C2CCC2)C2CCC2)cc1
InChIInChI=1S/C27H34O3/c1-29-24-13-9-21(10-14-24)26(19-5-3-6-19)17-23(28)18-27(20-7-4-8-20)22-11-15-25(30-2)16-12-22/h9-16,19-20,26-27H,3-8,17-18H2,1-2H3
InChIKeyCICYLFIGOJPLDY-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.52
Rot. Bonds10

About 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one

1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one (PubChem CID 73011547) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
PubChem CID73011547
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)C2CCC2)C2CCC2)cc1
InChIInChI=1S/C27H34O3/c1-29-24-13-9-21(10-14-24)26(19-5-3-6-19)17-23(28)18-27(20-7-4-8-20)22-11-15-25(30-2)16-12-22/h9-16,19-20,26-27H,3-8,17-18H2,1-2H3
InChIKeyCICYLFIGOJPLDY-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
1,5-di(cyclobutyl)-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011541
N-(4-acetamidophenyl)-3-cyclopropyl-3-(4-methoxyphenyl)propanamide
CID 110297406
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
N-butyl-3-cyclopropyl-3-(4-methoxyphenyl)-N-methylpropanamide
CID 110297393
3-cyclopropyl-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 110297343
(1S,5S)-1,5-dicyclopropyl-1,5-bis(4-fluorophenyl)pentan-3-one
CID 97304327
(1R,5R)-1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 97304257
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662

Frequently Asked Questions

What is the IUPAC name of 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
The IUPAC name of 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one (CID 73011547) is 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one.
What is the SMILES notation for 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
The canonical SMILES for 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one is COc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)C2CCC2)C2CCC2)cc1.
What is the InChIKey of 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
The InChIKey is CICYLFIGOJPLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-29-24-13-9-21(10-14-24)26(19-5-3-6-19)17-23(28)18-27(20-7-4-8-20)22-11-15-25(30-2)16-12-22/h9-16,19-20,26-27H,3-8,17-18H2,1-2H3.
What are the key properties of 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one has a molecular weight of 406.57 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 73011547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).