2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H32N4O2 — CID 19964521

IUPAC2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3cn4c(n3)CCCC4)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H32N4O2/c1-3-8-30-34-31-21(2)17-24(27-20-35-16-7-6-11-29(35)33-27)18-28(31)36(30)19-22-12-14-23(15-13-22)25-9-4-5-10-26(25)32(37)38/h4-5,9-10,12-15,17-18,20H,3,6-8,11,16,19H2,1-2H3,(H,37,38)
InChIKeyVTFLRVOIZYKZED-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.91
Rot. Bonds7

About 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19964521) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19964521
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3cn4c(n3)CCCC4)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H32N4O2/c1-3-8-30-34-31-21(2)17-24(27-20-35-16-7-6-11-29(35)33-27)18-28(31)36(30)19-22-12-14-23(15-13-22)25-9-4-5-10-26(25)32(37)38/h4-5,9-10,12-15,17-18,20H,3,6-8,11,16,19H2,1-2H3,(H,37,38)
InChIKeyVTFLRVOIZYKZED-UHFFFAOYSA-N
XLogP6.91
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19964521) is 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3cn4c(n3)CCCC4)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is VTFLRVOIZYKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-3-8-30-34-31-21(2)17-24(27-20-35-16-7-6-11-29(35)33-27)18-28(31)36(30)19-22-12-14-23(15-13-22)25-9-4-5-10-26(25)32(37)38/h4-5,9-10,12-15,17-18,20H,3,6-8,11,16,19H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 504.63 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-2-propyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19964521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).