methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate

C34H37F3O3 — CID 71018621

IUPACmethyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
SMILESCCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c(C3=CCCC3(C)C)c2)c1
InChIInChI=1S/C34H37F3O3/c1-5-8-23(20-32(38)39-4)24-9-6-10-26(18-24)40-21-22-12-14-27(28(17-22)30-11-7-16-34(30,2)3)29-19-25(33(36)37)13-15-31(29)35/h6,9-15,17-19,23,33H,5,7-8,16,20-21H2,1-4H3/t23-/m0/s1
InChIKeyGHWAQVAANPDUDH-QHCPKHFHSA-N
MW550.66 g/mol
LogP9.66
Rot. Bonds11

About methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate

methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate (PubChem CID 71018621) has the molecular formula C34H37F3O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
PubChem CID71018621
Molecular FormulaC34H37F3O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Namemethyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
SMILESCCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c(C3=CCCC3(C)C)c2)c1
InChIInChI=1S/C34H37F3O3/c1-5-8-23(20-32(38)39-4)24-9-6-10-26(18-24)40-21-22-12-14-27(28(17-22)30-11-7-16-34(30,2)3)29-19-25(33(36)37)13-15-31(29)35/h6,9-15,17-19,23,33H,5,7-8,16,20-21H2,1-4H3/t23-/m0/s1
InChIKeyGHWAQVAANPDUDH-QHCPKHFHSA-N
XLogP9.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
CID 143789301
3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
CID 76598899
(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid;methane;methyl (3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate
CID 161373896
3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68755829
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 71018651
(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
CID 143788956
methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590830
methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 58379817
3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
CID 143788584

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate?
The IUPAC name of methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate (CID 71018621) is methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate.
What is the SMILES notation for methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate?
The canonical SMILES for methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate is CCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c(C3=CCCC3(C)C)c2)c1.
What is the InChIKey of methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate?
The InChIKey is GHWAQVAANPDUDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H37F3O3/c1-5-8-23(20-32(38)39-4)24-9-6-10-26(18-24)40-21-22-12-14-27(28(17-22)30-11-7-16-34(30,2)3)29-19-25(33(36)37)13-15-31(29)35/h6,9-15,17-19,23,33H,5,7-8,16,20-21H2,1-4H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate?
methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate has a molecular weight of 550.66 g/mol, XLogP of 9.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate is sourced from PubChem (CID 71018621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).