(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid

C29H28F2O4 — CID 91801188

IUPAC(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2F)c1
InChIInChI=1S/C29H28F2O4/c1-16(29(32)33)27(17-6-7-17)22-4-3-5-26(28(22)31)35-25-13-9-18-14-19(8-11-21(18)25)23-15-20(34-2)10-12-24(23)30/h3-5,8,10-12,14-17,25,27H,6-7,9,13H2,1-2H3,(H,32,33)/t16-,25+,27-/m0/s1
InChIKeyBWUHDYHQKFGZTQ-FQICASNESA-N
MW478.54 g/mol
LogP6.92
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 91801188) has the molecular formula C29H28F2O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
PubChem CID91801188
Molecular FormulaC29H28F2O4
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2F)c1
InChIInChI=1S/C29H28F2O4/c1-16(29(32)33)27(17-6-7-17)22-4-3-5-26(28(22)31)35-25-13-9-18-14-19(8-11-21(18)25)23-15-20(34-2)10-12-24(23)30/h3-5,8,10-12,14-17,25,27H,6-7,9,13H2,1-2H3,(H,32,33)/t16-,25+,27-/m0/s1
InChIKeyBWUHDYHQKFGZTQ-FQICASNESA-N
XLogP6.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid (CID 91801188) is (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2F)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The InChIKey is BWUHDYHQKFGZTQ-FQICASNESA-N. The full InChI is InChI=1S/C29H28F2O4/c1-16(29(32)33)27(17-6-7-17)22-4-3-5-26(28(22)31)35-25-13-9-18-14-19(8-11-21(18)25)23-15-20(34-2)10-12-24(23)30/h3-5,8,10-12,14-17,25,27H,6-7,9,13H2,1-2H3,(H,32,33)/t16-,25+,27-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid has a molecular weight of 478.54 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 91801188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).