methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate

C29H32N2O2 — CID 170698946

IUPACmethyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate
SMILESCCCCc1cccc(-c2cc3ncn(C(=O)OC)c3cc2-c2cccc(CCCC)c2)c1
InChIInChI=1S/C29H32N2O2/c1-4-6-10-21-12-8-14-23(16-21)25-18-27-28(31(20-30-27)29(32)33-3)19-26(25)24-15-9-13-22(17-24)11-7-5-2/h8-9,12-20H,4-7,10-11H2,1-3H3
InChIKeyNDWLUBHAIMIWMS-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.67
Rot. Bonds8

About methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate

methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate (PubChem CID 170698946) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate
PubChem CID170698946
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Namemethyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate
SMILESCCCCc1cccc(-c2cc3ncn(C(=O)OC)c3cc2-c2cccc(CCCC)c2)c1
InChIInChI=1S/C29H32N2O2/c1-4-6-10-21-12-8-14-23(16-21)25-18-27-28(31(20-30-27)29(32)33-3)19-26(25)24-15-9-13-22(17-24)11-7-5-2/h8-9,12-20H,4-7,10-11H2,1-3H3
InChIKeyNDWLUBHAIMIWMS-UHFFFAOYSA-N
XLogP7.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-butylphenyl)indole-1-carbaldehyde
CID 169241923
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
N-[7-(3-butylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]cyclopropanecarboxamide;methanol
CID 165089748
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
4-(3-butylphenyl)-2,6-dimethylphenol
CID 157070879
2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
CID 163439960
2-(3-butylphenyl)-4-phenylquinoline
CID 141357650
2-[3-(3-butylphenyl)phenyl]pyridine
CID 58401104
(3-butylphenyl)-dimethylphosphane
CID 59561058
lithium 3-butylbenzoate
CID 101299949
4-(3-hexylphenyl)pyridine-2-carbaldehyde
CID 54188949

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate?
The IUPAC name of methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate (CID 170698946) is methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate.
What is the SMILES notation for methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate?
The canonical SMILES for methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate is CCCCc1cccc(-c2cc3ncn(C(=O)OC)c3cc2-c2cccc(CCCC)c2)c1.
What is the InChIKey of methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate?
The InChIKey is NDWLUBHAIMIWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-4-6-10-21-12-8-14-23(16-21)25-18-27-28(31(20-30-27)29(32)33-3)19-26(25)24-15-9-13-22(17-24)11-7-5-2/h8-9,12-20H,4-7,10-11H2,1-3H3.
What are the key properties of methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate?
methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 170698946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).