ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate

C17H14Cl2N2O3 — CID 1484093

IUPACethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C17H14Cl2N2O3/c1-2-24-17(23)21-15-9-4-3-8-14(15)20(16(21)22)10-11-12(18)6-5-7-13(11)19/h3-9H,2,10H2,1H3
InChIKeyPPOCAUADNLDSIT-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.16
Rot. Bonds3

About ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate

ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (PubChem CID 1484093) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
PubChem CID1484093
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Nameethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C17H14Cl2N2O3/c1-2-24-17(23)21-15-9-4-3-8-14(15)20(16(21)22)10-11-12(18)6-5-7-13(11)19/h3-9H,2,10H2,1H3
InChIKeyPPOCAUADNLDSIT-UHFFFAOYSA-N
XLogP4.16
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate (CID 1484093) is ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is CCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21.
What is the InChIKey of ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
The InChIKey is PPOCAUADNLDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-2-24-17(23)21-15-9-4-3-8-14(15)20(16(21)22)10-11-12(18)6-5-7-13(11)19/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate?
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate has a molecular weight of 365.22 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-dichlorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 1484093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).