5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one

C31H42O4 — CID 69335329

IUPAC5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one
SMILESCCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OCC3=CCC(=O)O3)c(C)c2)cc1C
InChIInChI=1S/C31H42O4/c1-7-30(33,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)34-21-27-14-16-29(32)35-27/h11-15,19-20,33H,7-10,16-18,21H2,1-6H3
InChIKeyWCQKHQSFOFDUIV-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.10
Rot. Bonds12

About 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one

5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one (PubChem CID 69335329) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one.

Molecular Properties

Compound Name5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one
PubChem CID69335329
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one
SMILESCCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OCC3=CCC(=O)O3)c(C)c2)cc1C
InChIInChI=1S/C31H42O4/c1-7-30(33,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)34-21-27-14-16-29(32)35-27/h11-15,19-20,33H,7-10,16-18,21H2,1-6H3
InChIKeyWCQKHQSFOFDUIV-UHFFFAOYSA-N
XLogP7.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol
CID 57473516
(2S)-3-[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol;methyl 3-[4-[3-[4-[(2S)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 160590316
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol
CID 143366337
2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 11156188
2-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoic acid
CID 11443598
3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 90767229
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
(4S)-4-hydroxy-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 11585045
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126
(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
CID 58598438
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one?
The IUPAC name of 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one (CID 69335329) is 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one.
What is the SMILES notation for 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one?
The canonical SMILES for 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one is CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OCC3=CCC(=O)O3)c(C)c2)cc1C.
What is the InChIKey of 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one?
The InChIKey is WCQKHQSFOFDUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-7-30(33,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)34-21-27-14-16-29(32)35-27/h11-15,19-20,33H,7-10,16-18,21H2,1-6H3.
What are the key properties of 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one?
5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one has a molecular weight of 478.67 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]-3H-furan-2-one is sourced from PubChem (CID 69335329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).