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

C22H26O4 — CID 45107317

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(CC)cccc32)cc1
InChIInChI=1S/C22H26O4/c1-3-15-6-5-7-19-18(15)12-13-20(19)26-17-10-8-16(9-11-17)21(25-4-2)14-22(23)24/h5-11,20-21H,3-4,12-14H2,1-2H3,(H,23,24)/t20-,21+/m1/s1
InChIKeyPELKJHCCZNGDQR-RTWAWAEBSA-N
MW354.45 g/mol
LogP4.87
Rot. Bonds8

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

(3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 45107317) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID45107317
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(CC)cccc32)cc1
InChIInChI=1S/C22H26O4/c1-3-15-6-5-7-19-18(15)12-13-20(19)26-17-10-8-16(9-11-17)21(25-4-2)14-22(23)24/h5-11,20-21H,3-4,12-14H2,1-2H3,(H,23,24)/t20-,21+/m1/s1
InChIKeyPELKJHCCZNGDQR-RTWAWAEBSA-N
XLogP4.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

DS-1558
CID 45107312
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-(3-phenoxypropoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110418
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-[3-(4-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110420
2-[(1S)-5-[3-(4-ethoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110421
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422
2-[(1S)-5-[3-(3,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110423
2-[(1S)-5-[3-(2,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110424
2-[(1S)-5-[3-(2-methoxy-4-methylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110426
2-[(1S)-5-[3-(4-ethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110511
2-[(1S)-5-[3-(3-methylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110514

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 45107317) is (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(CC)cccc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is PELKJHCCZNGDQR-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-15-6-5-7-19-18(15)12-13-20(19)26-17-10-8-16(9-11-17)21(25-4-2)14-22(23)24/h5-11,20-21H,3-4,12-14H2,1-2H3,(H,23,24)/t20-,21+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-4-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.87, 8 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-ethyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 45107317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).