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

C29H30F2O5 — CID 143789368

IUPACmethyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H](O)C3(C)CC3)c2)c1F
InChIInChI=1S/C29H30F2O5/c1-29(13-14-29)28(33)23-15-18(7-10-21(23)22-16-20(34-2)9-11-24(22)30)17-36-25-6-4-5-19(27(25)31)8-12-26(32)35-3/h4-7,9-11,15-16,28,33H,8,12-14,17H2,1-3H3/t28-/m0/s1
InChIKeyJKQJLBQWJMBPHD-NDEPHWFRSA-N
MW496.55 g/mol
LogP6.16
Rot. Bonds10

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

methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 143789368) has the molecular formula C29H30F2O5 and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
PubChem CID143789368
Molecular FormulaC29H30F2O5
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Namemethyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H](O)C3(C)CC3)c2)c1F
InChIInChI=1S/C29H30F2O5/c1-29(13-14-29)28(33)23-15-18(7-10-21(23)22-16-20(34-2)9-11-24(22)30)17-36-25-6-4-5-19(27(25)31)8-12-26(32)35-3/h4-7,9-11,15-16,28,33H,8,12-14,17H2,1-3H3/t28-/m0/s1
InChIKeyJKQJLBQWJMBPHD-NDEPHWFRSA-N
XLogP6.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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 (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143788825
methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate
CID 71018618
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-(1-methylcyclopropyl)methanol
CID 143788779
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 143788866
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112
2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
CID 158698688
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate (CID 143789368) is methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H](O)C3(C)CC3)c2)c1F.
What is the InChIKey of methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is JKQJLBQWJMBPHD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30F2O5/c1-29(13-14-29)28(33)23-15-18(7-10-21(23)22-16-20(34-2)9-11-24(22)30)17-36-25-6-4-5-19(27(25)31)8-12-26(32)35-3/h4-7,9-11,15-16,28,33H,8,12-14,17H2,1-3H3/t28-/m0/s1.
What are the key properties of methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate?
methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 496.55 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 143789368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).