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

C27H22FNO3 — CID 142357556

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

trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 142357556) has the molecular formula C27H22FNO3 and a molecular weight of 427.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 142357556
• Molecular Formula: C27H22FNO3
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.16
• IUPAC Name: trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1c(C#N)cccc1-c1ccc(F)c2c1CCC2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
• InChI: InChI=1S/C27H22FNO3/c1-15-17(14-29)3-2-4-19(15)20-9-11-24(28)26-21(20)10-12-25(26)32-18-7-5-16(6-8-18)22-13-23(22)27(30)31/h2-9,11,22-23,25H,10,12-13H2,1H3,(H,30,31)/t22-,23+,25?/m1/s1
• InChIKey: FCEJPUISFZHAKI-QRKINALSSA-N
• XLogP: 5.93
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 142357556) is trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-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-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is Cc1c(C#N)cccc1-c1ccc(F)c2c1CCC2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1.

What is the InChIKey of trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is FCEJPUISFZHAKI-QRKINALSSA-N. The full InChI is InChI=1S/C27H22FNO3/c1-15-17(14-29)3-2-4-19(15)20-9-11-24(28)26-21(20)10-12-25(26)32-18-7-5-16(6-8-18)22-13-23(22)27(30)31/h2-9,11,22-23,25H,10,12-13H2,1H3,(H,30,31)/t22-,23+,25?/m1/s1.

What are the key properties of trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142357556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).