2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H26N2O4 — CID 15236826

IUPAC2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CCn1c(=O)n(-c3ccccc3)c3ccccc31)C2
InChIInChI=1S/C27H26N2O4/c30-26(31)18-33-25-12-6-7-20-17-19(13-14-22(20)25)15-16-28-23-10-4-5-11-24(23)29(27(28)32)21-8-2-1-3-9-21/h1-12,19H,13-18H2,(H,30,31)
InChIKeyJNQKCNJTIARJKH-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.45
Rot. Bonds7

About 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 15236826) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID15236826
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(CCn1c(=O)n(-c3ccccc3)c3ccccc31)C2
InChIInChI=1S/C27H26N2O4/c30-26(31)18-33-25-12-6-7-20-17-19(13-14-22(20)25)15-16-28-23-10-4-5-11-24(23)29(27(28)32)21-8-2-1-3-9-21/h1-12,19H,13-18H2,(H,30,31)
InChIKeyJNQKCNJTIARJKH-UHFFFAOYSA-N
XLogP4.45
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 15236826) is 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(CCn1c(=O)n(-c3ccccc3)c3ccccc31)C2.
What is the InChIKey of 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is JNQKCNJTIARJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-26(31)18-33-25-12-6-7-20-17-19(13-14-22(20)25)15-16-28-23-10-4-5-11-24(23)29(27(28)32)21-8-2-1-3-9-21/h1-12,19H,13-18H2,(H,30,31).
What are the key properties of 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(2-oxo-3-phenylbenzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 15236826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).