(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid

C21H24O4 — CID 67058273

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C21H24O4/c1-2-24-20(14-21(22)23)16-10-12-17(13-11-16)25-19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-13,19-20H,2,5,7,9,14H2,1H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyRCHRNBSZAHMKBU-UXHICEINSA-N
MW340.42 g/mol
LogP4.70
Rot. Bonds7

About (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid (PubChem CID 67058273) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid
PubChem CID67058273
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C21H24O4/c1-2-24-20(14-21(22)23)16-10-12-17(13-11-16)25-19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-13,19-20H,2,5,7,9,14H2,1H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyRCHRNBSZAHMKBU-UXHICEINSA-N
XLogP4.70
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 ≤ 54.70
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)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid (CID 67058273) is (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is RCHRNBSZAHMKBU-UXHICEINSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-24-20(14-21(22)23)16-10-12-17(13-11-16)25-19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-13,19-20H,2,5,7,9,14H2,1H3,(H,22,23)/t19-,20+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.70, 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)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 67058273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).