tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate

C33H34N2O2 — CID 142629693

IUPACtert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate
SMILESCCCCc1nc2ccccc2n1Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc3ccccc23)cc1
InChIInChI=1S/C33H34N2O2/c1-5-6-15-31-34-29-13-9-10-14-30(29)35(31)22-23-16-18-24(19-17-23)28-21-26(32(36)37-33(2,3)4)20-25-11-7-8-12-27(25)28/h7-14,16-21H,5-6,15,22H2,1-4H3
InChIKeyHOVFSESXFJSJIW-UHFFFAOYSA-N
MW490.65 g/mol
LogP8.20
Rot. Bonds7

About tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate

tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate (PubChem CID 142629693) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate
PubChem CID142629693
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Nametert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate
SMILESCCCCc1nc2ccccc2n1Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc3ccccc23)cc1
InChIInChI=1S/C33H34N2O2/c1-5-6-15-31-34-29-13-9-10-14-30(29)35(31)22-23-16-18-24(19-17-23)28-21-26(32(36)37-33(2,3)4)20-25-11-7-8-12-27(25)28/h7-14,16-21H,5-6,15,22H2,1-4H3
InChIKeyHOVFSESXFJSJIW-UHFFFAOYSA-N
XLogP8.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate (CID 142629693) is tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate is CCCCc1nc2ccccc2n1Cc1ccc(-c2cc(C(=O)OC(C)(C)C)cc3ccccc23)cc1.
What is the InChIKey of tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate?
The InChIKey is HOVFSESXFJSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-5-6-15-31-34-29-13-9-10-14-30(29)35(31)22-23-16-18-24(19-17-23)28-21-26(32(36)37-33(2,3)4)20-25-11-7-8-12-27(25)28/h7-14,16-21H,5-6,15,22H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate?
tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 142629693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).