benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone

C32H46N2O2 — CID 70380679

IUPACbenzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone
SMILESCC(C)CCCCCCCCCCCCCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1
InChIInChI=1S/C32H46N2O2/c1-27(2)18-14-12-10-8-6-4-3-5-7-9-11-13-17-25-36-29-23-21-28(22-24-29)32(35)34-26-33-30-19-15-16-20-31(30)34/h15-16,19-24,26-27H,3-14,17-18,25H2,1-2H3
InChIKeyMLXAMJVMZWPXTC-UHFFFAOYSA-N
MW490.73 g/mol
LogP9.22
Rot. Bonds18

About benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone

benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone (PubChem CID 70380679) has the molecular formula C32H46N2O2 and a molecular weight of 490.73 g/mol. Its IUPAC name is benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone.

Molecular Properties

Compound Namebenzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone
PubChem CID70380679
Molecular FormulaC32H46N2O2
Molecular Weight490.73 g/mol
Exact Mass490.36
IUPAC Namebenzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone
SMILESCC(C)CCCCCCCCCCCCCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1
InChIInChI=1S/C32H46N2O2/c1-27(2)18-14-12-10-8-6-4-3-5-7-9-11-13-17-25-36-29-23-21-28(22-24-29)32(35)34-26-33-30-19-15-16-20-31(30)34/h15-16,19-24,26-27H,3-14,17-18,25H2,1-2H3
InChIKeyMLXAMJVMZWPXTC-UHFFFAOYSA-N
XLogP9.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
CID 4955702
N,N-bis(2-methylpropyl)benzimidazole-1-carboxamide
CID 170698971
benzimidazol-1-yl-(3,4-dimethylphenyl)methanone
CID 741948
4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
N-[4-(benzimidazole-1-carbonyl)phenyl]hexane-1-sulfonamide
CID 154114456
S-(11-hydroxydodecyl) benzimidazole-1-carbothioate
CID 87093899
4-(4-methylpentoxy)benzoic acid
CID 22645282
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide
CID 51729342
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668

Frequently Asked Questions

What is the IUPAC name of benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone?
The IUPAC name of benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone (CID 70380679) is benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone.
What is the SMILES notation for benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone?
The canonical SMILES for benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone is CC(C)CCCCCCCCCCCCCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1.
What is the InChIKey of benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone?
The InChIKey is MLXAMJVMZWPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2/c1-27(2)18-14-12-10-8-6-4-3-5-7-9-11-13-17-25-36-29-23-21-28(22-24-29)32(35)34-26-33-30-19-15-16-20-31(30)34/h15-16,19-24,26-27H,3-14,17-18,25H2,1-2H3.
What are the key properties of benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone?
benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone has a molecular weight of 490.73 g/mol, XLogP of 9.22, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone is sourced from PubChem (CID 70380679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).