(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid

C28H35FO4 — CID 155551422

IUPAC(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)C(C)(C)C(=O)O)c3)CC2)c1
InChIInChI=1S/C28H35FO4/c1-28(2,27(30)31)26(20-11-12-20)21-5-4-6-23(15-21)33-17-18-7-9-19(10-8-18)24-16-22(32-3)13-14-25(24)29/h4-6,13-16,18-20,26H,7-12,17H2,1-3H3,(H,30,31)/t18?,19?,26-/m0/s1
InChIKeyOVDXPEDIWITCEX-CPHAMLGRSA-N
MW454.58 g/mol
LogP6.79
Rot. Bonds9

About (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 155551422) has the molecular formula C28H35FO4 and a molecular weight of 454.58 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid
PubChem CID155551422
Molecular FormulaC28H35FO4
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)C(C)(C)C(=O)O)c3)CC2)c1
InChIInChI=1S/C28H35FO4/c1-28(2,27(30)31)26(20-11-12-20)21-5-4-6-23(15-21)33-17-18-7-9-19(10-8-18)24-16-22(32-3)13-14-25(24)29/h4-6,13-16,18-20,26H,7-12,17H2,1-3H3,(H,30,31)/t18?,19?,26-/m0/s1
InChIKeyOVDXPEDIWITCEX-CPHAMLGRSA-N
XLogP6.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid (CID 155551422) is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid is COc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)C(C)(C)C(=O)O)c3)CC2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is OVDXPEDIWITCEX-CPHAMLGRSA-N. The full InChI is InChI=1S/C28H35FO4/c1-28(2,27(30)31)26(20-11-12-20)21-5-4-6-23(15-21)33-17-18-7-9-19(10-8-18)24-16-22(32-3)13-14-25(24)29/h4-6,13-16,18-20,26H,7-12,17H2,1-3H3,(H,30,31)/t18?,19?,26-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid?
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 454.58 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155551422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).