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

C20H22O4 — CID 58172986

IUPAC(3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIInChI=1S/C20H22O4/c1-2-23-19(13-20(21)22)15-7-10-16(11-8-15)24-18-12-9-14-5-3-4-6-17(14)18/h3-8,10-11,18-19H,2,9,12-13H2,1H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyPEOQQGFVMCJWNI-MOPGFXCFSA-N
MW326.39 g/mol
LogP4.31
Rot. Bonds7

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

(3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 58172986) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
PubChem CID58172986
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIInChI=1S/C20H22O4/c1-2-23-19(13-20(21)22)15-7-10-16(11-8-15)24-18-12-9-14-5-3-4-6-17(14)18/h3-8,10-11,18-19H,2,9,12-13H2,1H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyPEOQQGFVMCJWNI-MOPGFXCFSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.31
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)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid (CID 58172986) is (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1.
What is the InChIKey of (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is PEOQQGFVMCJWNI-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-23-19(13-20(21)22)15-7-10-16(11-8-15)24-18-12-9-14-5-3-4-6-17(14)18/h3-8,10-11,18-19H,2,9,12-13H2,1H3,(H,21,22)/t18-,19+/m1/s1.
What are the key properties of (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid?
(3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 58172986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).