trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

C28H26FNO5 — CID 118099632

IUPACtrans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C28H26FNO5/c1-30(2)27(31)17-5-9-18(10-6-17)34-24-14-12-23(29)26-20(24)11-13-25(26)35-19-7-3-16(4-8-19)21-15-22(21)28(32)33/h3-10,12,14,21-22,25H,11,13,15H2,1-2H3,(H,32,33)/t21-,22+,25-/m1/s1
InChIKeyCXLSXKQOPCDGHE-OTNCWRBYSA-N
MW475.52 g/mol
LogP5.57
Rot. Bonds7

About trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118099632) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118099632
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Nametrans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C28H26FNO5/c1-30(2)27(31)17-5-9-18(10-6-17)34-24-14-12-23(29)26-20(24)11-13-25(26)35-19-7-3-16(4-8-19)21-15-22(21)28(32)33/h3-10,12,14,21-22,25H,11,13,15H2,1-2H3,(H,32,33)/t21-,22+,25-/m1/s1
InChIKeyCXLSXKQOPCDGHE-OTNCWRBYSA-N
XLogP5.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 118099632) is trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is CN(C)C(=O)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CXLSXKQOPCDGHE-OTNCWRBYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-30(2)27(31)17-5-9-18(10-6-17)34-24-14-12-23(29)26-20(24)11-13-25(26)35-19-7-3-16(4-8-19)21-15-22(21)28(32)33/h3-10,12,14,21-22,25H,11,13,15H2,1-2H3,(H,32,33)/t21-,22+,25-/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118099632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).