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

C27H28O4 — CID 15290495

IUPAC2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CCOC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H28O4/c28-26(29)19-31-25-13-7-12-23-18-20(14-15-24(23)25)16-17-30-27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,27H,14-19H2,(H,28,29)
InChIKeyCEMBDAWWHLBIGR-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.45
Rot. Bonds9

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

2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 15290495) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID15290495
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CCOC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H28O4/c28-26(29)19-31-25-13-7-12-23-18-20(14-15-24(23)25)16-17-30-27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,27H,14-19H2,(H,28,29)
InChIKeyCEMBDAWWHLBIGR-UHFFFAOYSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 15290495) is 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(CCOC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is CEMBDAWWHLBIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c28-26(29)19-31-25-13-7-12-23-18-20(14-15-24(23)25)16-17-30-27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,20,27H,14-19H2,(H,28,29).
What are the key properties of 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 416.52 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-benzhydryloxyethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 15290495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).