3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid

C26H30O7 — CID 90902196

IUPAC3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid
SMILESCCOC(=O)CC(CC(=O)O)(CC(=O)O)C[C@@H]1CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C26H30O7/c1-2-32-25(31)16-26(14-23(27)28,15-24(29)30)13-20-9-8-19-12-21(10-11-22(19)20)33-17-18-6-4-3-5-7-18/h3-7,10-12,20H,2,8-9,13-17H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1
InChIKeyUFXQKGSVPIKTLL-FQEVSTJZSA-N
MW454.52 g/mol
LogP4.57
Rot. Bonds12

About 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid

3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid (PubChem CID 90902196) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid
PubChem CID90902196
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid
SMILESCCOC(=O)CC(CC(=O)O)(CC(=O)O)C[C@@H]1CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C26H30O7/c1-2-32-25(31)16-26(14-23(27)28,15-24(29)30)13-20-9-8-19-12-21(10-11-22(19)20)33-17-18-6-4-3-5-7-18/h3-7,10-12,20H,2,8-9,13-17H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1
InChIKeyUFXQKGSVPIKTLL-FQEVSTJZSA-N
XLogP4.57
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid with MolForge

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Related Compounds

ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 58755283
2-[5-(2-ethoxy-2-oxoethoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 86196999
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107683179
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
ethyl 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate;ethyl 2-[(6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]acetate
CID 129285095
methyl 2-amino-3-(1-oxo-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 163741476
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
CID 21018230
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
5-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107682898
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid (CID 90902196) is 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid is CCOC(=O)CC(CC(=O)O)(CC(=O)O)C[C@@H]1CCc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid?
The InChIKey is UFXQKGSVPIKTLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30O7/c1-2-32-25(31)16-26(14-23(27)28,15-24(29)30)13-20-9-8-19-12-21(10-11-22(19)20)33-17-18-6-4-3-5-7-18/h3-7,10-12,20H,2,8-9,13-17H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1.
What are the key properties of 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid?
3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid has a molecular weight of 454.52 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid is sourced from PubChem (CID 90902196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).