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

C21H24O5 — CID 58172999

IUPAC(3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(OC)cccc32)cc1
InChIInChI=1S/C21H24O5/c1-3-25-20(13-21(22)23)14-7-9-15(10-8-14)26-19-12-11-17-16(19)5-4-6-18(17)24-2/h4-10,19-20H,3,11-13H2,1-2H3,(H,22,23)/t19?,20-/m0/s1
InChIKeyOXWCJXISSNZOGS-ANYOKISRSA-N
MW356.42 g/mol
LogP4.31
Rot. Bonds8

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

(3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid (PubChem CID 58172999) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid
PubChem CID58172999
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(OC)cccc32)cc1
InChIInChI=1S/C21H24O5/c1-3-25-20(13-21(22)23)14-7-9-15(10-8-14)26-19-12-11-17-16(19)5-4-6-18(17)24-2/h4-10,19-20H,3,11-13H2,1-2H3,(H,22,23)/t19?,20-/m0/s1
InChIKeyOXWCJXISSNZOGS-ANYOKISRSA-N
XLogP4.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid (CID 58172999) is (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(OC2CCc3c(OC)cccc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid?
The InChIKey is OXWCJXISSNZOGS-ANYOKISRSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-25-20(13-21(22)23)14-7-9-15(10-8-14)26-19-12-11-17-16(19)5-4-6-18(17)24-2/h4-10,19-20H,3,11-13H2,1-2H3,(H,22,23)/t19?,20-/m0/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 58172999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).