ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate

C23H22N2O4 — CID 169196902

IUPACethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(-c2cc3ccc(C)cc3oc2=O)nc2ccccc21
InChIInChI=1S/C23H22N2O4/c1-3-28-21(26)9-6-12-25-19-8-5-4-7-18(19)24-22(25)17-14-16-11-10-15(2)13-20(16)29-23(17)27/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3
InChIKeyJDELYXICMLCOCZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.46
Rot. Bonds6

About ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate

ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate (PubChem CID 169196902) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate
PubChem CID169196902
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(-c2cc3ccc(C)cc3oc2=O)nc2ccccc21
InChIInChI=1S/C23H22N2O4/c1-3-28-21(26)9-6-12-25-19-8-5-4-7-18(19)24-22(25)17-14-16-11-10-15(2)13-20(16)29-23(17)27/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3
InChIKeyJDELYXICMLCOCZ-UHFFFAOYSA-N
XLogP4.46
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate (CID 169196902) is ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate is CCOC(=O)CCCn1c(-c2cc3ccc(C)cc3oc2=O)nc2ccccc21.
What is the InChIKey of ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate?
The InChIKey is JDELYXICMLCOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-3-28-21(26)9-6-12-25-19-8-5-4-7-18(19)24-22(25)17-14-16-11-10-15(2)13-20(16)29-23(17)27/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3.
What are the key properties of ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate?
ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate has a molecular weight of 390.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate is sourced from PubChem (CID 169196902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).