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

C33H29FN2O6 — CID 162531035

IUPAC2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid
SMILESCOc1cc(-c2nc3ccc(C(=O)O)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H29FN2O6/c1-33(19-40-20-33)36-26-15-23(32(37)38)13-14-25(26)35-31(36)24-16-27(39-2)29(41-17-21-9-5-3-6-10-21)30(28(24)34)42-18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3,(H,37,38)
InChIKeyNCGXNWGFCDADPQ-UHFFFAOYSA-N
MW568.60 g/mol
LogP6.45
Rot. Bonds10

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

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 162531035) has the molecular formula C33H29FN2O6 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid
PubChem CID162531035
Molecular FormulaC33H29FN2O6
Molecular Weight568.60 g/mol
Exact Mass568.20
IUPAC Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid
SMILESCOc1cc(-c2nc3ccc(C(=O)O)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H29FN2O6/c1-33(19-40-20-33)36-26-15-23(32(37)38)13-14-25(26)35-31(36)24-16-27(39-2)29(41-17-21-9-5-3-6-10-21)30(28(24)34)42-18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3,(H,37,38)
InChIKeyNCGXNWGFCDADPQ-UHFFFAOYSA-N
XLogP6.45
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
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-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide
CID 162530932
2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
CID 170036417
2-(2-fluoro-3,4,5-trimethylphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 170036391
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
5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole
CID 162530815
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036476
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540

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-carboxylic acid?
The IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid (CID 162531035) is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid is COc1cc(-c2nc3ccc(C(=O)O)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-carboxylic acid?
The InChIKey is NCGXNWGFCDADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O6/c1-33(19-40-20-33)36-26-15-23(32(37)38)13-14-25(26)35-31(36)24-16-27(39-2)29(41-17-21-9-5-3-6-10-21)30(28(24)34)42-18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid?
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 568.60 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-carboxylic acid is sourced from PubChem (CID 162531035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).