[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate

C25H24N2O4 — CID 67756345

IUPAC[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2cc(O)ccc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C25H24N2O4/c1-2-3-8-24-26-21-15-19(28)13-14-22(21)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-23(20)31-25(29)30/h4-7,9-15,28H,2-3,8,16H2,1H3,(H,29,30)
InChIKeyJYEFIPKRGOTFAX-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.86
Rot. Bonds7

About [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67756345) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67756345
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2cc(O)ccc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C25H24N2O4/c1-2-3-8-24-26-21-15-19(28)13-14-22(21)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-23(20)31-25(29)30/h4-7,9-15,28H,2-3,8,16H2,1H3,(H,29,30)
InChIKeyJYEFIPKRGOTFAX-UHFFFAOYSA-N
XLogP5.86
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756161
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
[2-[4-[[2-butyl-6-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691646
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate (CID 67756345) is [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2cc(O)ccc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is JYEFIPKRGOTFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-2-3-8-24-26-21-15-19(28)13-14-22(21)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-23(20)31-25(29)30/h4-7,9-15,28H,2-3,8,16H2,1H3,(H,29,30).
What are the key properties of [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 416.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67756345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).