2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C31H36O4 — CID 54498262

IUPAC2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCCC(CCCC1CCc2c(cccc2OCC(=O)O)C1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36O4/c1-2-27(35-31(24-12-5-3-6-13-24)25-14-7-4-8-15-25)17-9-11-23-19-20-28-26(21-23)16-10-18-29(28)34-22-30(32)33/h3-8,10,12-16,18,23,27,31H,2,9,11,17,19-22H2,1H3,(H,32,33)
InChIKeyYAQDHDHKIKUVKM-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.01
Rot. Bonds12

About 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 54498262) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID54498262
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCCC(CCCC1CCc2c(cccc2OCC(=O)O)C1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36O4/c1-2-27(35-31(24-12-5-3-6-13-24)25-14-7-4-8-15-25)17-9-11-23-19-20-28-26(21-23)16-10-18-29(28)34-22-30(32)33/h3-8,10,12-16,18,23,27,31H,2,9,11,17,19-22H2,1H3,(H,32,33)
InChIKeyYAQDHDHKIKUVKM-UHFFFAOYSA-N
XLogP7.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57306674
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
2-[[6-(3-pyridin-2-ylpropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 139611330
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355312
2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 144530116
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355372
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19377540
2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57129255
2-[[6-[2-[[2-(N-benzylanilino)acetyl]-methylamino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15230242
ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 70187766

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 54498262) is 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CCC(CCCC1CCc2c(cccc2OCC(=O)O)C1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is YAQDHDHKIKUVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-2-27(35-31(24-12-5-3-6-13-24)25-14-7-4-8-15-25)17-9-11-23-19-20-28-26(21-23)16-10-18-29(28)34-22-30(32)33/h3-8,10,12-16,18,23,27,31H,2,9,11,17,19-22H2,1H3,(H,32,33).
What are the key properties of 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 472.63 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 54498262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).