2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide

C33H31FN4O5 — CID 162531163

IUPAC2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
SMILESCOc1cc(-c2nc3ccc(C(=O)NN)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H31FN4O5/c1-33(19-41-20-33)38-26-15-23(32(39)37-35)13-14-25(26)36-31(38)24-16-27(40-2)29(42-17-21-9-5-3-6-10-21)30(28(24)34)43-18-22-11-7-4-8-12-22/h3-16H,17-20,35H2,1-2H3,(H,37,39)
InChIKeyOMJUTDYTPAKDOA-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.36
Rot. Bonds10

About 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide (PubChem CID 162531163) has the molecular formula C33H31FN4O5 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
PubChem CID162531163
Molecular FormulaC33H31FN4O5
Molecular Weight582.63 g/mol
Exact Mass582.23
IUPAC Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
SMILESCOc1cc(-c2nc3ccc(C(=O)NN)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H31FN4O5/c1-33(19-41-20-33)38-26-15-23(32(39)37-35)13-14-25(26)36-31(38)24-16-27(40-2)29(42-17-21-9-5-3-6-10-21)30(28(24)34)43-18-22-11-7-4-8-12-22/h3-16H,17-20,35H2,1-2H3,(H,37,39)
InChIKeyOMJUTDYTPAKDOA-UHFFFAOYSA-N
XLogP5.36
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid
CID 162531035
2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
CID 163939556
2-(2-fluoro-3,4,5-trimethylphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 170036391
2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
CID 170036417
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-3-methoxy-4-phenylmethoxybenzamide
CID 42928501
3-[(2-bromo-6-methoxyphenoxy)methyl]benzohydrazide
CID 83137082
N-(2-fluoro-5-methylphenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 9455251
3,5-dimethoxy-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-phenylmethoxybenzamide
CID 55700663
3,5-dimethoxy-4-phenylmethoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 46526102
3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 170036420

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide?
The IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide (CID 162531163) is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide?
The canonical SMILES for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide is COc1cc(-c2nc3ccc(C(=O)NN)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide?
The InChIKey is OMJUTDYTPAKDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O5/c1-33(19-41-20-33)38-26-15-23(32(39)37-35)13-14-25(26)36-31(38)24-16-27(40-2)29(42-17-21-9-5-3-6-10-21)30(28(24)34)43-18-22-11-7-4-8-12-22/h3-16H,17-20,35H2,1-2H3,(H,37,39).
What are the key properties of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide?
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide has a molecular weight of 582.63 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide is sourced from PubChem (CID 162531163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).