ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate

C15H18Cl2N2O2 — CID 15680103

IUPACethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C15H18Cl2N2O2/c1-4-21-14(20)8-15(2,3)7-13-18-11-5-9(16)10(17)6-12(11)19-13/h5-6H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyDZRVBDGTSPNGRC-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.39
Rot. Bonds5

About ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate

ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate (PubChem CID 15680103) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate
PubChem CID15680103
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nameethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C15H18Cl2N2O2/c1-4-21-14(20)8-15(2,3)7-13-18-11-5-9(16)10(17)6-12(11)19-13/h5-6H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyDZRVBDGTSPNGRC-UHFFFAOYSA-N
XLogP4.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate (CID 15680103) is ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate is CCOC(=O)CC(C)(C)Cc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate?
The InChIKey is DZRVBDGTSPNGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-4-21-14(20)8-15(2,3)7-13-18-11-5-9(16)10(17)6-12(11)19-13/h5-6H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate?
ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate has a molecular weight of 329.23 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3,3-dimethylbutanoate is sourced from PubChem (CID 15680103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).