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

C21H24O4 — CID 45107318

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C)cccc32)cc1
InChIInChI=1S/C21H24O4/c1-3-24-20(13-21(22)23)15-7-9-16(10-8-15)25-19-12-11-17-14(2)5-4-6-18(17)19/h4-10,19-20H,3,11-13H2,1-2H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyNKWQDRBIKPNDGP-UXHICEINSA-N
MW340.42 g/mol
LogP4.61
Rot. Bonds7

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

(3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 45107318) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID45107318
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C)cccc32)cc1
InChIInChI=1S/C21H24O4/c1-3-24-20(13-21(22)23)15-7-9-16(10-8-15)25-19-12-11-17-14(2)5-4-6-18(17)19/h4-10,19-20H,3,11-13H2,1-2H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyNKWQDRBIKPNDGP-UXHICEINSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 45107318) is (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C)cccc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is NKWQDRBIKPNDGP-UXHICEINSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-24-20(13-21(22)23)15-7-9-16(10-8-15)25-19-12-11-17-14(2)5-4-6-18(17)19/h4-10,19-20H,3,11-13H2,1-2H3,(H,22,23)/t19-,20+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 45107318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).