3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate

C17H14Cl2N2O2 — CID 3628564

IUPAC3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate
SMILESO=C(OCCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O2/c18-11-7-8-12(13(19)10-11)17(22)23-9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)
InChIKeyMHMVZBPDDWBCRE-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.66
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate

3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate (PubChem CID 3628564) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate
PubChem CID3628564
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate
SMILESO=C(OCCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O2/c18-11-7-8-12(13(19)10-11)17(22)23-9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)
InChIKeyMHMVZBPDDWBCRE-UHFFFAOYSA-N
XLogP4.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate?
The IUPAC name of 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate (CID 3628564) is 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate is O=C(OCCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate?
The InChIKey is MHMVZBPDDWBCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c18-11-7-8-12(13(19)10-11)17(22)23-9-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21).
What are the key properties of 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate?
3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate has a molecular weight of 349.22 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)propyl 2,4-dichlorobenzoate is sourced from PubChem (CID 3628564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).