3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one

C20H14BrCl2N3O3 — CID 150130569

IUPAC3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one
SMILESCOc1nc(Cn2c(=O)[nH]c3ccccc32)cc(Oc2cc(Cl)cc(Br)c2)c1Cl
InChIInChI=1S/C20H14BrCl2N3O3/c1-28-19-18(23)17(29-14-7-11(21)6-12(22)8-14)9-13(24-19)10-26-16-5-3-2-4-15(16)25-20(26)27/h2-9H,10H2,1H3,(H,25,27)
InChIKeyFBDQQSAGGOUPPU-UHFFFAOYSA-N
MW495.16 g/mol
LogP5.64
Rot. Bonds5

About 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one

3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one (PubChem CID 150130569) has the molecular formula C20H14BrCl2N3O3 and a molecular weight of 495.16 g/mol. Its IUPAC name is 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one
PubChem CID150130569
Molecular FormulaC20H14BrCl2N3O3
Molecular Weight495.16 g/mol
Exact Mass492.96
IUPAC Name3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one
SMILESCOc1nc(Cn2c(=O)[nH]c3ccccc32)cc(Oc2cc(Cl)cc(Br)c2)c1Cl
InChIInChI=1S/C20H14BrCl2N3O3/c1-28-19-18(23)17(29-14-7-11(21)6-12(22)8-14)9-13(24-19)10-26-16-5-3-2-4-15(16)25-20(26)27/h2-9H,10H2,1H3,(H,25,27)
InChIKeyFBDQQSAGGOUPPU-UHFFFAOYSA-N
XLogP5.64
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.16
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 163553194
3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 4681038
5-methoxy-3-[(2-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208271
3-[(4-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207544
methyl 2-[(2-oxo-3H-benzimidazol-1-yl)methyl]benzoate
CID 151899237
3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one
CID 755579
N-(2,4-dimethoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195265
5-chloro-3-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208257
3-[(3,4-dichlorophenyl)methyl]-1H-benzimidazol-2-one;ethyl propanoate
CID 70551057
N-(3-chloro-4-methoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 86997374
3-benzyl-6-phenoxy-1H-benzimidazol-2-one
CID 10335905
N-(4-methoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195258

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one (CID 150130569) is 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one is COc1nc(Cn2c(=O)[nH]c3ccccc32)cc(Oc2cc(Cl)cc(Br)c2)c1Cl.
What is the InChIKey of 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one?
The InChIKey is FBDQQSAGGOUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2N3O3/c1-28-19-18(23)17(29-14-7-11(21)6-12(22)8-14)9-13(24-19)10-26-16-5-3-2-4-15(16)25-20(26)27/h2-9H,10H2,1H3,(H,25,27).
What are the key properties of 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one?
3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one has a molecular weight of 495.16 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 150130569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).