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

C23H26O4 — CID 45107324

IUPAC(3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C4CC4)cccc32)cc1
InChIInChI=1S/C23H26O4/c1-2-26-22(14-23(24)25)16-8-10-17(11-9-16)27-21-13-12-19-18(15-6-7-15)4-3-5-20(19)21/h3-5,8-11,15,21-22H,2,6-7,12-14H2,1H3,(H,24,25)/t21-,22+/m1/s1
InChIKeyFDHFUHLUGPRWDQ-YADHBBJMSA-N
MW366.46 g/mol
LogP5.18
Rot. Bonds8

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

(3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 45107324) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
PubChem CID45107324
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C4CC4)cccc32)cc1
InChIInChI=1S/C23H26O4/c1-2-26-22(14-23(24)25)16-8-10-17(11-9-16)27-21-13-12-19-18(15-6-7-15)4-3-5-20(19)21/h3-5,8-11,15,21-22H,2,6-7,12-14H2,1H3,(H,24,25)/t21-,22+/m1/s1
InChIKeyFDHFUHLUGPRWDQ-YADHBBJMSA-N
XLogP5.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid (CID 45107324) is (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C4CC4)cccc32)cc1.
What is the InChIKey of (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is FDHFUHLUGPRWDQ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H26O4/c1-2-26-22(14-23(24)25)16-8-10-17(11-9-16)27-21-13-12-19-18(15-6-7-15)4-3-5-20(19)21/h3-5,8-11,15,21-22H,2,6-7,12-14H2,1H3,(H,24,25)/t21-,22+/m1/s1.
What are the key properties of (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
(3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(1R)-4-cyclopropyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 45107324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).