(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid

C29H32F2O7 — CID 143788866

IUPAC(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](O)CC(=O)O)c3F)cc2[C@@H](OC)C(C)(C)OC)c1
InChIInChI=1S/C29H32F2O7/c1-29(2,37-5)28(36-4)22-13-17(9-11-19(22)21-14-18(35-3)10-12-23(21)30)16-38-25-8-6-7-20(27(25)31)24(32)15-26(33)34/h6-14,24,28,32H,15-16H2,1-5H3,(H,33,34)/t24-,28-/m1/s1
InChIKeyJCRNIACKNADCAU-UFHPHHKVSA-N
MW530.56 g/mol
LogP5.84
Rot. Bonds12

About (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid (PubChem CID 143788866) has the molecular formula C29H32F2O7 and a molecular weight of 530.56 g/mol. Its IUPAC name is (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
PubChem CID143788866
Molecular FormulaC29H32F2O7
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC Name(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](O)CC(=O)O)c3F)cc2[C@@H](OC)C(C)(C)OC)c1
InChIInChI=1S/C29H32F2O7/c1-29(2,37-5)28(36-4)22-13-17(9-11-19(22)21-14-18(35-3)10-12-23(21)30)16-38-25-8-6-7-20(27(25)31)24(32)15-26(33)34/h6-14,24,28,32H,15-16H2,1-5H3,(H,33,34)/t24-,28-/m1/s1
InChIKeyJCRNIACKNADCAU-UFHPHHKVSA-N
XLogP5.84
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid 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
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
(3S)-5-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylpentanoic acid
CID 70834991
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate
CID 71018618
(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 71018601
2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 143977315
methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143788825
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid (CID 143788866) is (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@H](O)CC(=O)O)c3F)cc2[C@@H](OC)C(C)(C)OC)c1.
What is the InChIKey of (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid?
The InChIKey is JCRNIACKNADCAU-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H32F2O7/c1-29(2,37-5)28(36-4)22-13-17(9-11-19(22)21-14-18(35-3)10-12-23(21)30)16-38-25-8-6-7-20(27(25)31)24(32)15-26(33)34/h6-14,24,28,32H,15-16H2,1-5H3,(H,33,34)/t24-,28-/m1/s1.
What are the key properties of (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid has a molecular weight of 530.56 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 143788866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).