3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

C33H35F3O4 — CID 67429846

IUPAC3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3cccc(C(CC(=O)O)C4CC4)c3F)cc2[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C33H35F3O4/c1-33(2)13-5-7-27(33)25-14-20(29(35)16-24(25)26-15-21(39-3)11-12-28(26)34)18-40-30-8-4-6-22(32(30)36)23(17-31(37)38)19-9-10-19/h4,6,8,11-12,14-16,19,23,27H,5,7,9-10,13,17-18H2,1-3H3,(H,37,38)/t23?,27-/m0/s1
InChIKeyJGSQJVXTZXGGTA-JVHFYALYSA-N
MW552.63 g/mol
LogP8.62
Rot. Bonds10

About 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 67429846) has the molecular formula C33H35F3O4 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID67429846
Molecular FormulaC33H35F3O4
Molecular Weight552.63 g/mol
Exact Mass552.25
IUPAC Name3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3cccc(C(CC(=O)O)C4CC4)c3F)cc2[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C33H35F3O4/c1-33(2)13-5-7-27(33)25-14-20(29(35)16-24(25)26-15-21(39-3)11-12-28(26)34)18-40-30-8-4-6-22(32(30)36)23(17-31(37)38)19-9-10-19/h4,6,8,11-12,14-16,19,23,27H,5,7,9-10,13,17-18H2,1-3H3,(H,37,38)/t23?,27-/m0/s1
InChIKeyJGSQJVXTZXGGTA-JVHFYALYSA-N
XLogP8.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 67429846) is 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is COc1ccc(F)c(-c2cc(F)c(COc3cccc(C(CC(=O)O)C4CC4)c3F)cc2[C@@H]2CCCC2(C)C)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is JGSQJVXTZXGGTA-JVHFYALYSA-N. The full InChI is InChI=1S/C33H35F3O4/c1-33(2)13-5-7-27(33)25-14-20(29(35)16-24(25)26-15-21(39-3)11-12-28(26)34)18-40-30-8-4-6-22(32(30)36)23(17-31(37)38)19-9-10-19/h4,6,8,11-12,14-16,19,23,27H,5,7,9-10,13,17-18H2,1-3H3,(H,37,38)/t23?,27-/m0/s1.
What are the key properties of 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 552.63 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 67429846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).