2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid

C31H27N3O2 — CID 12020835

IUPAC2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid
SMILESCCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H27N3O2/c1-2-34-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)33-31(34)27-19-10-9-18-26(27)24-16-11-17-25(20-24)32-21-28(35)36/h3-20,32H,2,21H2,1H3,(H,35,36)
InChIKeyCPFISVQCSDMJIK-UHFFFAOYSA-N
MW473.58 g/mol
LogP7.07
Rot. Bonds8

About 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid

2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid (PubChem CID 12020835) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid
PubChem CID12020835
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC Name2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid
SMILESCCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H27N3O2/c1-2-34-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)33-31(34)27-19-10-9-18-26(27)24-16-11-17-25(20-24)32-21-28(35)36/h3-20,32H,2,21H2,1H3,(H,35,36)
InChIKeyCPFISVQCSDMJIK-UHFFFAOYSA-N
XLogP7.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
The IUPAC name of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid (CID 12020835) is 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid is CCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
The InChIKey is CPFISVQCSDMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-2-34-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)33-31(34)27-19-10-9-18-26(27)24-16-11-17-25(20-24)32-21-28(35)36/h3-20,32H,2,21H2,1H3,(H,35,36).
What are the key properties of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid has a molecular weight of 473.58 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid is sourced from PubChem (CID 12020835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).