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

C31H26N2O3 — CID 12020821

IUPAC2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid
SMILESCCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H26N2O3/c1-2-33-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)32-31(33)27-19-10-9-18-26(27)24-16-11-17-25(20-24)36-21-28(34)35/h3-20H,2,21H2,1H3,(H,34,35)
InChIKeyDCIIPAVLKWKYHU-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.03
Rot. Bonds8

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

2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid (PubChem CID 12020821) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid
PubChem CID12020821
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid
SMILESCCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H26N2O3/c1-2-33-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)32-31(33)27-19-10-9-18-26(27)24-16-11-17-25(20-24)36-21-28(34)35/h3-20H,2,21H2,1H3,(H,34,35)
InChIKeyDCIIPAVLKWKYHU-UHFFFAOYSA-N
XLogP7.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.03
H-Bond Donors ≤ 51
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]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid (CID 12020821) is 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid is CCn1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid?
The InChIKey is DCIIPAVLKWKYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-2-33-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)32-31(33)27-19-10-9-18-26(27)24-16-11-17-25(20-24)36-21-28(34)35/h3-20H,2,21H2,1H3,(H,34,35).
What are the key properties of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid?
2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]phenoxy]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 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]phenoxy]acetic acid is sourced from PubChem (CID 12020821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).