2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid

C34H27N3O3 — CID 11156745

IUPAC2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H27N3O3/c38-34(39)32(28-11-5-2-6-12-28)40-29-20-18-26(19-21-29)25-14-16-27(17-15-25)31-33(35-23-24-9-3-1-4-10-24)37-22-8-7-13-30(37)36-31/h1-22,32,35H,23H2,(H,38,39)
InChIKeyVXJFCEIXOOVAHV-UHFFFAOYSA-N
MW525.61 g/mol
LogP7.49
Rot. Bonds9

About 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid

2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid (PubChem CID 11156745) has the molecular formula C34H27N3O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid
PubChem CID11156745
Molecular FormulaC34H27N3O3
Molecular Weight525.61 g/mol
Exact Mass525.21
IUPAC Name2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H27N3O3/c38-34(39)32(28-11-5-2-6-12-28)40-29-20-18-26(19-21-29)25-14-16-27(17-15-25)31-33(35-23-24-9-3-1-4-10-24)37-22-8-7-13-30(37)36-31/h1-22,32,35H,23H2,(H,38,39)
InChIKeyVXJFCEIXOOVAHV-UHFFFAOYSA-N
XLogP7.49
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid (CID 11156745) is 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid?
The InChIKey is VXJFCEIXOOVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O3/c38-34(39)32(28-11-5-2-6-12-28)40-29-20-18-26(19-21-29)25-14-16-27(17-15-25)31-33(35-23-24-9-3-1-4-10-24)37-22-8-7-13-30(37)36-31/h1-22,32,35H,23H2,(H,38,39).
What are the key properties of 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid?
2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid has a molecular weight of 525.61 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 11156745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).