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

C33H31N3O2 — CID 20577258

IUPAC2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid
SMILESCC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H31N3O2/c1-23(2)22-36-32(25-14-7-4-8-15-25)31(24-12-5-3-6-13-24)35-33(36)29-19-10-9-18-28(29)26-16-11-17-27(20-26)34-21-30(37)38/h3-20,23,34H,21-22H2,1-2H3,(H,37,38)
InChIKeyYRDBFNSHMWVDKD-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.70
Rot. Bonds9

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

2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid (PubChem CID 20577258) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid
PubChem CID20577258
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid
SMILESCC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H31N3O2/c1-23(2)22-36-32(25-14-7-4-8-15-25)31(24-12-5-3-6-13-24)35-33(36)29-19-10-9-18-28(29)26-16-11-17-27(20-26)34-21-30(37)38/h3-20,23,34H,21-22H2,1-2H3,(H,37,38)
InChIKeyYRDBFNSHMWVDKD-UHFFFAOYSA-N
XLogP7.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.70
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-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid?
The IUPAC name of 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid (CID 20577258) is 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid is CC(C)Cn1c(-c2ccccc2-c2cccc(NCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid?
The InChIKey is YRDBFNSHMWVDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-23(2)22-36-32(25-14-7-4-8-15-25)31(24-12-5-3-6-13-24)35-33(36)29-19-10-9-18-28(29)26-16-11-17-27(20-26)34-21-30(37)38/h3-20,23,34H,21-22H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid?
2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid has a molecular weight of 501.63 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-(2-methylpropyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid is sourced from PubChem (CID 20577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).