3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol

C19H18F2N2O4 — CID 170036420

IUPAC3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCc1cc(-c2nc3ccccc3n2C2(C)COC2)c(OC(F)F)c(O)c1O
InChIInChI=1S/C19H18F2N2O4/c1-10-7-11(16(27-18(20)21)15(25)14(10)24)17-22-12-5-3-4-6-13(12)23(17)19(2)8-26-9-19/h3-7,18,24-25H,8-9H2,1-2H3
InChIKeyBLQJXFUMJSOZHA-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.77
Rot. Bonds4

About 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol

3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol (PubChem CID 170036420) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
PubChem CID170036420
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCc1cc(-c2nc3ccccc3n2C2(C)COC2)c(OC(F)F)c(O)c1O
InChIInChI=1S/C19H18F2N2O4/c1-10-7-11(16(27-18(20)21)15(25)14(10)24)17-22-12-5-3-4-6-13(12)23(17)19(2)8-26-9-19/h3-7,18,24-25H,8-9H2,1-2H3
InChIKeyBLQJXFUMJSOZHA-UHFFFAOYSA-N
XLogP3.77
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol 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-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
CID 170036417
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425
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-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
CID 168854482
N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530836
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
11-methyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,16(20),17-octaen-11-ol
CID 155598899
N,N-dicyclohexyl-2-[2-[2-(difluoromethoxy)phenyl]benzimidazol-1-yl]acetamide
CID 175290038
17,17,18-trimethyl-9,16-diazaheptacyclo[16.10.1.02,7.08,16.010,15.019,24.025,29]nonacosa-1(29),2,4,6,8,10,12,14,19,21,23,25,27-tridecaene
CID 164734267

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol?
The IUPAC name of 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol (CID 170036420) is 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol is Cc1cc(-c2nc3ccccc3n2C2(C)COC2)c(OC(F)F)c(O)c1O.
What is the InChIKey of 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol?
The InChIKey is BLQJXFUMJSOZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-10-7-11(16(27-18(20)21)15(25)14(10)24)17-22-12-5-3-4-6-13(12)23(17)19(2)8-26-9-19/h3-7,18,24-25H,8-9H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol?
3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol has a molecular weight of 376.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 170036420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).