2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H29FN4O2 — CID 54068955

IUPAC2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4cc(F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H29FN4O2/c1-4-7-30-36-31-20(2)16-23(32-35-27-18-24(34)14-15-28(27)37(32)3)17-29(31)38(30)19-21-10-12-22(13-11-21)25-8-5-6-9-26(25)33(39)40/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)
InChIKeyMFAGTVSVWABKJG-UHFFFAOYSA-N
MW532.62 g/mol
LogP7.40
Rot. Bonds7

About 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54068955) has the molecular formula C33H29FN4O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54068955
Molecular FormulaC33H29FN4O2
Molecular Weight532.62 g/mol
Exact Mass532.23
IUPAC Name2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4cc(F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H29FN4O2/c1-4-7-30-36-31-20(2)16-23(32-35-27-18-24(34)14-15-28(27)37(32)3)17-29(31)38(30)19-21-10-12-22(13-11-21)25-8-5-6-9-26(25)33(39)40/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)
InChIKeyMFAGTVSVWABKJG-UHFFFAOYSA-N
XLogP7.40
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54068955) is 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4cc(F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MFAGTVSVWABKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O2/c1-4-7-30-36-31-20(2)16-23(32-35-27-18-24(34)14-15-28(27)37(32)3)17-29(31)38(30)19-21-10-12-22(13-11-21)25-8-5-6-9-26(25)33(39)40/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40).
What are the key properties of 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 532.62 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54068955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).