2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C38H32N2O4 — CID 142625721

IUPAC2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1c(=O)n(-c3ccccc3)c3c(-c4ccccc4)c(-c4ccccc4)ccc31)C2
InChIInChI=1S/C38H32N2O4/c41-35(42)25-44-34-18-10-15-29-23-26(19-20-31(29)34)24-39-33-22-21-32(27-11-4-1-5-12-27)36(28-13-6-2-7-14-28)37(33)40(38(39)43)30-16-8-3-9-17-30/h1-18,21-22,26H,19-20,23-25H2,(H,41,42)
InChIKeyCITSYQGQPIQCRB-UHFFFAOYSA-N
MW580.68 g/mol
LogP7.39
Rot. Bonds8

About 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 142625721) has the molecular formula C38H32N2O4 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID142625721
Molecular FormulaC38H32N2O4
Molecular Weight580.68 g/mol
Exact Mass580.24
IUPAC Name2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1c(=O)n(-c3ccccc3)c3c(-c4ccccc4)c(-c4ccccc4)ccc31)C2
InChIInChI=1S/C38H32N2O4/c41-35(42)25-44-34-18-10-15-29-23-26(19-20-31(29)34)24-39-33-22-21-32(27-11-4-1-5-12-27)36(28-13-6-2-7-14-28)37(33)40(38(39)43)30-16-8-3-9-17-30/h1-18,21-22,26H,19-20,23-25H2,(H,41,42)
InChIKeyCITSYQGQPIQCRB-UHFFFAOYSA-N
XLogP7.39
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 142625721) is 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cn1c(=O)n(-c3ccccc3)c3c(-c4ccccc4)c(-c4ccccc4)ccc31)C2.
What is the InChIKey of 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is CITSYQGQPIQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O4/c41-35(42)25-44-34-18-10-15-29-23-26(19-20-31(29)34)24-39-33-22-21-32(27-11-4-1-5-12-27)36(28-13-6-2-7-14-28)37(33)40(38(39)43)30-16-8-3-9-17-30/h1-18,21-22,26H,19-20,23-25H2,(H,41,42).
What are the key properties of 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 580.68 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-oxo-3,4,5-triphenylbenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 142625721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).