2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C26H26N2O2 — CID 10250278

IUPAC2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O2/c1-3-4-9-25-27-23-15-10-18(2)16-24(23)28(25)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30)
InChIKeyIIBYLGSXNJONPN-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.10
Rot. Bonds7

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

2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10250278) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID10250278
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O2/c1-3-4-9-25-27-23-15-10-18(2)16-24(23)28(25)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30)
InChIKeyIIBYLGSXNJONPN-UHFFFAOYSA-N
XLogP6.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 65999
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CID 2541
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CID 135415867
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CID 185460
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CID 131857
CID 131857
CID 3467590
CID 3467590
CID 72193870
CID 72193870
CID 4712703
CID 4712703
CID 318130
CID 318130
CID 3025727
CID 3025727
CID 131590
CID 131590
CID 15654674
CID 15654674

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 10250278) is 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2ccc(C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is IIBYLGSXNJONPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-4-9-25-27-23-15-10-18(2)16-24(23)28(25)17-19-11-13-20(14-12-19)21-7-5-6-8-22(21)26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 398.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10250278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).