[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate

C21H21BrClFN4O5 — CID 87668138

IUPAC[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate
SMILESO=C(NOCCO)Oc1cc2c(ncn2CC2CCCO2)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H21BrClFN4O5/c22-12-3-4-15(14(23)8-12)26-20-17(33-21(30)27-32-7-5-29)9-16-19(18(20)24)25-11-28(16)10-13-2-1-6-31-13/h3-4,8-9,11,13,26,29H,1-2,5-7,10H2,(H,27,30)
InChIKeyKPYYYJJCXBQXEQ-UHFFFAOYSA-N
MW543.78 g/mol
LogP4.53
Rot. Bonds8

About [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate

[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate (PubChem CID 87668138) has the molecular formula C21H21BrClFN4O5 and a molecular weight of 543.78 g/mol. Its IUPAC name is [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate.

Molecular Properties

Compound Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate
PubChem CID87668138
Molecular FormulaC21H21BrClFN4O5
Molecular Weight543.78 g/mol
Exact Mass542.04
IUPAC Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate
SMILESO=C(NOCCO)Oc1cc2c(ncn2CC2CCCO2)c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C21H21BrClFN4O5/c22-12-3-4-15(14(23)8-12)26-20-17(33-21(30)27-32-7-5-29)9-16-19(18(20)24)25-11-28(16)10-13-2-1-6-31-13/h3-4,8-9,11,13,26,29H,1-2,5-7,10H2,(H,27,30)
InChIKeyKPYYYJJCXBQXEQ-UHFFFAOYSA-N
XLogP4.53
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
CID 130253063
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
2-fluoro-N-(2-hydroxyethoxy)-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 141214965
N-(4-bromo-2-chlorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716252
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
CID 129042136
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
CID 88995192

Frequently Asked Questions

What is the IUPAC name of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate?
The IUPAC name of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate (CID 87668138) is [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate.
What is the SMILES notation for [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate?
The canonical SMILES for [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate is O=C(NOCCO)Oc1cc2c(ncn2CC2CCCO2)c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate?
The InChIKey is KPYYYJJCXBQXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN4O5/c22-12-3-4-15(14(23)8-12)26-20-17(33-21(30)27-32-7-5-29)9-16-19(18(20)24)25-11-28(16)10-13-2-1-6-31-13/h3-4,8-9,11,13,26,29H,1-2,5-7,10H2,(H,27,30).
What are the key properties of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate?
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate has a molecular weight of 543.78 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxolan-2-ylmethyl)benzimidazol-5-yl] N-(2-hydroxyethoxy)carbamate is sourced from PubChem (CID 87668138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).