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

C30H25N3O2 — CID 20577259

IUPAC2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid
SMILESCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H25N3O2/c1-33-29(22-13-6-3-7-14-22)28(21-11-4-2-5-12-21)32-30(33)26-18-9-8-17-25(26)23-15-10-16-24(19-23)31-20-27(34)35/h2-19,31H,20H2,1H3,(H,34,35)
InChIKeyJWBYOHPEBDBAKD-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.58
Rot. Bonds7

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

2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid (PubChem CID 20577259) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid
PubChem CID20577259
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid
SMILESCn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H25N3O2/c1-33-29(22-13-6-3-7-14-22)28(21-11-4-2-5-12-21)32-30(33)26-18-9-8-17-25(26)23-15-10-16-24(19-23)31-20-27(34)35/h2-19,31H,20H2,1H3,(H,34,35)
InChIKeyJWBYOHPEBDBAKD-UHFFFAOYSA-N
XLogP6.58
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.58
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-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
The IUPAC name of 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid (CID 20577259) is 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid is Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
The InChIKey is JWBYOHPEBDBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-33-29(22-13-6-3-7-14-22)28(21-11-4-2-5-12-21)32-30(33)26-18-9-8-17-25(26)23-15-10-16-24(19-23)31-20-27(34)35/h2-19,31H,20H2,1H3,(H,34,35).
What are the key properties of 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid?
2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetic acid is sourced from PubChem (CID 20577259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).