2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane

C55H46BrN5O6 — CID 159380134

IUPAC2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane
SMILESC.O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)O)c1.O=C(O)Cn1c(-c2ccccc2Br)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H25N3O4.C23H17BrN2O2.CH4/c35-27(36)19-32-24-15-9-14-23(18-24)25-16-7-8-17-26(25)31-33-29(21-10-3-1-4-11-21)30(34(31)20-28(37)38)22-12-5-2-6-13-22;24-19-14-8-7-13-18(19)23-25-21(16-9-3-1-4-10-16)22(26(23)15-20(27)28)17-11-5-2-6-12-17;/h1-18,32H,19-20H2,(H,35,36)(H,37,38);1-14H,15H2,(H,27,28);1H4
InChIKeyLKUOCNHXERXPDA-UHFFFAOYSA-N
MW952.91 g/mol
LogP12.50
Rot. Bonds14

About 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane

2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane (PubChem CID 159380134) has the molecular formula C55H46BrN5O6 and a molecular weight of 952.91 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane
PubChem CID159380134
Molecular FormulaC55H46BrN5O6
Molecular Weight952.91 g/mol
Exact Mass951.26
IUPAC Name2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane
SMILESC.O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)O)c1.O=C(O)Cn1c(-c2ccccc2Br)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H25N3O4.C23H17BrN2O2.CH4/c35-27(36)19-32-24-15-9-14-23(18-24)25-16-7-8-17-26(25)31-33-29(21-10-3-1-4-11-21)30(34(31)20-28(37)38)22-12-5-2-6-13-22;24-19-14-8-7-13-18(19)23-25-21(16-9-3-1-4-10-16)22(26(23)15-20(27)28)17-11-5-2-6-12-17;/h1-18,32H,19-20H2,(H,35,36)(H,37,38);1-14H,15H2,(H,27,28);1H4
InChIKeyLKUOCNHXERXPDA-UHFFFAOYSA-N
XLogP12.50
TPSA159.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.91
LogP ≤ 512.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane with MolForge

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Related Compounds

2-(2-bromophenyl)-1-ethyl-4,5-diphenylimidazole
CID 20577238
2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]ethyl acetate
CID 20821454
2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid
CID 20577249
2-[2-[2-(3-aminophenyl)phenyl]-4,5-diphenylimidazol-1-yl]ethanol
CID 20577222
2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane
CID 158174166
1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one
CID 20821436
2-[2-(4-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]acetohydrazide
CID 171053517
3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)phenyl]aniline
CID 20577315
2-(3-bromoanilino)-N-(2-phenylphenyl)acetamide
CID 9080400
5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline
CID 159724676
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
N'-methyl-N-[2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]phenyl]sulfonylethanimidamide
CID 70144596

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane?
The IUPAC name of 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane (CID 159380134) is 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane.
What is the SMILES notation for 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane?
The canonical SMILES for 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane is C.O=C(O)CNc1cccc(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2CC(=O)O)c1.O=C(O)Cn1c(-c2ccccc2Br)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane?
The InChIKey is LKUOCNHXERXPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4.C23H17BrN2O2.CH4/c35-27(36)19-32-24-15-9-14-23(18-24)25-16-7-8-17-26(25)31-33-29(21-10-3-1-4-11-21)30(34(31)20-28(37)38)22-12-5-2-6-13-22;24-19-14-8-7-13-18(19)23-25-21(16-9-3-1-4-10-16)22(26(23)15-20(27)28)17-11-5-2-6-12-17;/h1-18,32H,19-20H2,(H,35,36)(H,37,38);1-14H,15H2,(H,27,28);1H4.
What are the key properties of 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane?
2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane has a molecular weight of 952.91 g/mol, XLogP of 12.50, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane is sourced from PubChem (CID 159380134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).