(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid

C21H24O4 — CID 67058287

IUPAC(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid
SMILESCCO[C@H](c1ccc(OC2Cc3ccccc3C2)cc1)C(C)C(=O)O
InChIInChI=1S/C21H24O4/c1-3-24-20(14(2)21(22)23)15-8-10-18(11-9-15)25-19-12-16-6-4-5-7-17(16)13-19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,22,23)/t14?,20-/m0/s1
InChIKeyUOJHNUDQYZSURJ-LGTGAQBVSA-N
MW340.42 g/mol
LogP4.03
Rot. Bonds7

About (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid

(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid (PubChem CID 67058287) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid
PubChem CID67058287
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid
SMILESCCO[C@H](c1ccc(OC2Cc3ccccc3C2)cc1)C(C)C(=O)O
InChIInChI=1S/C21H24O4/c1-3-24-20(14(2)21(22)23)15-8-10-18(11-9-15)25-19-12-16-6-4-5-7-17(16)13-19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,22,23)/t14?,20-/m0/s1
InChIKeyUOJHNUDQYZSURJ-LGTGAQBVSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenoxy]-2-methylpentanoic acid
CID 70554359
2-(4-cyclopropyloxyphenyl)pentanoic acid
CID 114520015
(3R,6S)-1,8-diethoxy-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
CID 54296354
methyl (E)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]prop-2-enoate
CID 67145671
2-ethoxy-1-(4-methoxyphenyl)-2-phenylethanol
CID 116757104
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
ethyl (2S,3R)-2,3-diethoxy-3-phenylpropanoate
CID 91748652
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
2-ethoxy-1,2-diphenylethanol
CID 3767197
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
1-(4-cyclopropyloxyphenyl)propan-1-ol
CID 114518583
lithium;2,3-dihydro-1H-inden-2-ol;3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-thiophen-2-ylpropanoic acid;bis(methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-thiophen-2-ylpropanoate);methyl 3-(4-hydroxyphenyl)-3-thiophen-2-ylpropanoate;hydroxide
CID 162165413

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid?
The IUPAC name of (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid (CID 67058287) is (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid.
What is the SMILES notation for (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid?
The canonical SMILES for (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid is CCO[C@H](c1ccc(OC2Cc3ccccc3C2)cc1)C(C)C(=O)O.
What is the InChIKey of (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid?
The InChIKey is UOJHNUDQYZSURJ-LGTGAQBVSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-24-20(14(2)21(22)23)15-8-10-18(11-9-15)25-19-12-16-6-4-5-7-17(16)13-19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,22,23)/t14?,20-/m0/s1.
What are the key properties of (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid?
(3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-3-ethoxy-2-methylpropanoic acid is sourced from PubChem (CID 67058287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).