ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate

C24H21N3O3 — CID 59497422

IUPACethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccc(C#N)cc21
InChIInChI=1S/C24H21N3O3/c1-2-30-23(28)12-13-26-22-14-17(15-25)10-11-21(22)27(24(26)29)16-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14H,2,12-13,16H2,1H3
InChIKeyDZXAHDOVKLPEQK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.83
Rot. Bonds6

About ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate

ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate (PubChem CID 59497422) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate
PubChem CID59497422
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Nameethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccc(C#N)cc21
InChIInChI=1S/C24H21N3O3/c1-2-30-23(28)12-13-26-22-14-17(15-25)10-11-21(22)27(24(26)29)16-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14H,2,12-13,16H2,1H3
InChIKeyDZXAHDOVKLPEQK-UHFFFAOYSA-N
XLogP3.83
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate (CID 59497422) is ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(=O)n(Cc2cccc3ccccc23)c2ccc(C#N)cc21.
What is the InChIKey of ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate?
The InChIKey is DZXAHDOVKLPEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-2-30-23(28)12-13-26-22-14-17(15-25)10-11-21(22)27(24(26)29)16-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14H,2,12-13,16H2,1H3.
What are the key properties of ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate?
ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate has a molecular weight of 399.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-cyano-3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 59497422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).