(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid

C29H28F2O4 — CID 118144982

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

About (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 118144982) has the molecular formula C29H28F2O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-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-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
PubChem CID118144982
Molecular FormulaC29H28F2O4
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc3c(c2F)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
InChIInChI=1S/C29H28F2O4/c1-16(29(32)33)27(17-6-7-17)18-4-3-5-20(14-18)35-26-13-11-22-21(26)9-10-23(28(22)31)24-15-19(34-2)8-12-25(24)30/h3-5,8-10,12,14-17,26-27H,6-7,11,13H2,1-2H3,(H,32,33)/t16-,26+,27-/m0/s1
InChIKeyPXPSGIAUKBQQGA-GENHPLMOSA-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-[3-[[(1R)-4-fluoro-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-[3-[[(1R)-4-fluoro-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-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid (CID 118144982) is (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-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-[3-[[(1R)-4-fluoro-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-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc3c(c2F)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The InChIKey is PXPSGIAUKBQQGA-GENHPLMOSA-N. The full InChI is InChI=1S/C29H28F2O4/c1-16(29(32)33)27(17-6-7-17)18-4-3-5-20(14-18)35-26-13-11-22-21(26)9-10-23(28(22)31)24-15-19(34-2)8-12-25(24)30/h3-5,8-10,12,14-17,26-27H,6-7,11,13H2,1-2H3,(H,32,33)/t16-,26+,27-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-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-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118144982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).