2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid

C14H16Cl2N2O3 — CID 82005605

IUPAC2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid
SMILESCCCOCCc1nc2cc(Cl)c(Cl)cc2n1CC(=O)O
InChIInChI=1S/C14H16Cl2N2O3/c1-2-4-21-5-3-13-17-11-6-9(15)10(16)7-12(11)18(13)8-14(19)20/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyDMERNVFOYMKKOI-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.40
Rot. Bonds7

About 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid

2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid (PubChem CID 82005605) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid
PubChem CID82005605
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid
SMILESCCCOCCc1nc2cc(Cl)c(Cl)cc2n1CC(=O)O
InChIInChI=1S/C14H16Cl2N2O3/c1-2-4-21-5-3-13-17-11-6-9(15)10(16)7-12(11)18(13)8-14(19)20/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyDMERNVFOYMKKOI-UHFFFAOYSA-N
XLogP3.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5,6-dichloro-2-(methylsulfanylmethyl)benzimidazol-1-yl]acetic acid
CID 82004596
2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide
CID 39158125
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetic acid
CID 62336744
2-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)acetic acid
CID 61364519
3-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82003895
2-(5,6-dichloro-2-propylbenzimidazol-1-yl)propanoic acid
CID 82145985
2-[5,6-dimethyl-2-(3-methylbutyl)benzimidazol-1-yl]acetic acid
CID 62336746
2-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]acetic acid
CID 62804398
2-[2-(3-bicyclo[3.1.0]hexanyl)-5,6-dichlorobenzimidazol-1-yl]acetic acid
CID 82005743
2-[5,6-dimethyl-2-(2-phenylethyl)benzimidazol-1-yl]acetic acid
CID 94748100
2-propoxyethyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 82161929
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid (CID 82005605) is 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid is CCCOCCc1nc2cc(Cl)c(Cl)cc2n1CC(=O)O.
What is the InChIKey of 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is DMERNVFOYMKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-2-4-21-5-3-13-17-11-6-9(15)10(16)7-12(11)18(13)8-14(19)20/h6-7H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid?
2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 331.20 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 82005605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).