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

C23H28O4 — CID 122185451

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C(C)C)cccc32)cc1
InChIInChI=1S/C23H28O4/c1-4-26-22(14-23(24)25)16-8-10-17(11-9-16)27-21-13-12-19-18(15(2)3)6-5-7-20(19)21/h5-11,15,21-22H,4,12-14H2,1-3H3,(H,24,25)/t21-,22+/m1/s1
InChIKeyDWRBLLVOXJBPCD-YADHBBJMSA-N
MW368.47 g/mol
LogP5.43
Rot. Bonds8

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

(3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 122185451) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID122185451
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C(C)C)cccc32)cc1
InChIInChI=1S/C23H28O4/c1-4-26-22(14-23(24)25)16-8-10-17(11-9-16)27-21-13-12-19-18(15(2)3)6-5-7-20(19)21/h5-11,15,21-22H,4,12-14H2,1-3H3,(H,24,25)/t21-,22+/m1/s1
InChIKeyDWRBLLVOXJBPCD-YADHBBJMSA-N
XLogP5.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.43
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-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 122185451) is (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C(C)C)cccc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is DWRBLLVOXJBPCD-YADHBBJMSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-26-22(14-23(24)25)16-8-10-17(11-9-16)27-21-13-12-19-18(15(2)3)6-5-7-20(19)21/h5-11,15,21-22H,4,12-14H2,1-3H3,(H,24,25)/t21-,22+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-4-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.43, 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-propan-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 122185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).