4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile

C21H15N3O3 — CID 11847171

IUPAC4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile
SMILESCOc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc(C#N)cc3)oc2c1
InChIInChI=1S/C21H15N3O3/c1-26-16-6-7-17-19(10-16)27-21(15-4-2-14(11-22)3-5-15)18(20(17)25)12-24-9-8-23-13-24/h2-10,13H,12H2,1H3
InChIKeyMFAAEVRNWGIQOT-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.59
Rot. Bonds4

About 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile

4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile (PubChem CID 11847171) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile
PubChem CID11847171
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile
SMILESCOc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc(C#N)cc3)oc2c1
InChIInChI=1S/C21H15N3O3/c1-26-16-6-7-17-19(10-16)27-21(15-4-2-14(11-22)3-5-15)18(20(17)25)12-24-9-8-23-13-24/h2-10,13H,12H2,1H3
InChIKeyMFAAEVRNWGIQOT-UHFFFAOYSA-N
XLogP3.59
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile?
The IUPAC name of 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile (CID 11847171) is 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile is COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc(C#N)cc3)oc2c1.
What is the InChIKey of 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile?
The InChIKey is MFAAEVRNWGIQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-26-16-6-7-17-19(10-16)27-21(15-4-2-14(11-22)3-5-15)18(20(17)25)12-24-9-8-23-13-24/h2-10,13H,12H2,1H3.
What are the key properties of 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile?
4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile has a molecular weight of 357.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(imidazol-1-ylmethyl)-7-methoxy-4-oxochromen-2-yl]benzonitrile is sourced from PubChem (CID 11847171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).