methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate

C32H34F2O5 — CID 143788825

IUPACmethyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)C[C@@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(O)C3(C)CC3)c2)c1F)C1CC1
InChIInChI=1S/C32H34F2O5/c1-32(13-14-32)31(36)26-15-19(7-11-22(26)25-16-21(37-2)10-12-27(25)33)18-39-28-6-4-5-23(30(28)34)24(20-8-9-20)17-29(35)38-3/h4-7,10-12,15-16,20,24,31,36H,8-9,13-14,17-18H2,1-3H3/t24-,31?/m1/s1
InChIKeyMCUUILGHGDGGBM-LZDHLTRGSA-N
MW536.62 g/mol
LogP7.11
Rot. Bonds11

About methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate

methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 143788825) has the molecular formula C32H34F2O5 and a molecular weight of 536.62 g/mol. Its IUPAC name is methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
PubChem CID143788825
Molecular FormulaC32H34F2O5
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Namemethyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)C[C@@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(O)C3(C)CC3)c2)c1F)C1CC1
InChIInChI=1S/C32H34F2O5/c1-32(13-14-32)31(36)26-15-19(7-11-22(26)25-16-21(37-2)10-12-27(25)33)18-39-28-6-4-5-23(30(28)34)24(20-8-9-20)17-29(35)38-3/h4-7,10-12,15-16,20,24,31,36H,8-9,13-14,17-18H2,1-3H3/t24-,31?/m1/s1
InChIKeyMCUUILGHGDGGBM-LZDHLTRGSA-N
XLogP7.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate
CID 71018733
methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143789368
methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate
CID 71018618
methyl 3-cyclopropyl-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylpentyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 143788649
3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 67429846
[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-(1-methylcyclopropyl)methanol
CID 143788779
1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 161165932
3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 150618915
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 143788866
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate (CID 143788825) is methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate is COC(=O)C[C@@H](c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(O)C3(C)CC3)c2)c1F)C1CC1.
What is the InChIKey of methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is MCUUILGHGDGGBM-LZDHLTRGSA-N. The full InChI is InChI=1S/C32H34F2O5/c1-32(13-14-32)31(36)26-15-19(7-11-22(26)25-16-21(37-2)10-12-27(25)33)18-39-28-6-4-5-23(30(28)34)24(20-8-9-20)17-29(35)38-3/h4-7,10-12,15-16,20,24,31,36H,8-9,13-14,17-18H2,1-3H3/t24-,31?/m1/s1.
What are the key properties of methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 536.62 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 143788825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).