methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate

C34H40O4 — CID 143789439

IUPACmethyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1cccc(OCc2ccc(-c3cccc(OC4CC4)c3)c([C@@H]3CCCC3(C)C)c2)c1
InChIInChI=1S/C34H40O4/c1-23(18-33(35)36-4)25-8-5-10-28(20-25)37-22-24-13-16-30(31(19-24)32-12-7-17-34(32,2)3)26-9-6-11-29(21-26)38-27-14-15-27/h5-6,8-11,13,16,19-21,23,27,32H,7,12,14-15,17-18,22H2,1-4H3/t23-,32+/m1/s1
InChIKeySVVWTFUWMYKZGX-HEIROHQZSA-N
MW512.69 g/mol
LogP8.43
Rot. Bonds10

About methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate

methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate (PubChem CID 143789439) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate
PubChem CID143789439
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Namemethyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1cccc(OCc2ccc(-c3cccc(OC4CC4)c3)c([C@@H]3CCCC3(C)C)c2)c1
InChIInChI=1S/C34H40O4/c1-23(18-33(35)36-4)25-8-5-10-28(20-25)37-22-24-13-16-30(31(19-24)32-12-7-17-34(32,2)3)26-9-6-11-29(21-26)38-27-14-15-27/h5-6,8-11,13,16,19-21,23,27,32H,7,12,14-15,17-18,22H2,1-4H3/t23-,32+/m1/s1
InChIKeySVVWTFUWMYKZGX-HEIROHQZSA-N
XLogP8.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate with MolForge

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Related Compounds

3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 76598846
methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
CID 143789301
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
CID 89193073
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
4-(chloromethyl)-1-[3-(difluoromethoxy)phenyl]-2-[(1R)-2,2-dimethylcyclopentyl]benzene;4-(chloromethyl)-1-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene;[4-[3-(difluoromethoxy)phenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methanol;[4-[3-(difluoromethoxy)phenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol
CID 159761595
methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
CID 143788956
(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate?
The IUPAC name of methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate (CID 143789439) is methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate.
What is the SMILES notation for methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate?
The canonical SMILES for methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate is COC(=O)C[C@@H](C)c1cccc(OCc2ccc(-c3cccc(OC4CC4)c3)c([C@@H]3CCCC3(C)C)c2)c1.
What is the InChIKey of methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate?
The InChIKey is SVVWTFUWMYKZGX-HEIROHQZSA-N. The full InChI is InChI=1S/C34H40O4/c1-23(18-33(35)36-4)25-8-5-10-28(20-25)37-22-24-13-16-30(31(19-24)32-12-7-17-34(32,2)3)26-9-6-11-29(21-26)38-27-14-15-27/h5-6,8-11,13,16,19-21,23,27,32H,7,12,14-15,17-18,22H2,1-4H3/t23-,32+/m1/s1.
What are the key properties of methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate?
methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate has a molecular weight of 512.69 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate is sourced from PubChem (CID 143789439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).