4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile

C25H19NO5 — CID 6540208

IUPAC4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile
SMILESCOc1cc2oc(=O)cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c2c(OC)c1OC
InChIInChI=1S/C25H19NO5/c1-28-21-13-20-23(25(30-3)24(21)29-2)19(12-22(27)31-20)18-10-8-17(9-11-18)16-6-4-15(14-26)5-7-16/h4-13H,1-3H3
InChIKeyNOHPWRBMWRDRIQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.02
Rot. Bonds5

About 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile

4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile (PubChem CID 6540208) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile
PubChem CID6540208
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile
SMILESCOc1cc2oc(=O)cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c2c(OC)c1OC
InChIInChI=1S/C25H19NO5/c1-28-21-13-20-23(25(30-3)24(21)29-2)19(12-22(27)31-20)18-10-8-17(9-11-18)16-6-4-15(14-26)5-7-16/h4-13H,1-3H3
InChIKeyNOHPWRBMWRDRIQ-UHFFFAOYSA-N
XLogP5.02
TPSA81.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.02
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 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile (CID 6540208) is 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile is COc1cc2oc(=O)cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c2c(OC)c1OC.
What is the InChIKey of 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile?
The InChIKey is NOHPWRBMWRDRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-28-21-13-20-23(25(30-3)24(21)29-2)19(12-22(27)31-20)18-10-8-17(9-11-18)16-6-4-15(14-26)5-7-16/h4-13H,1-3H3.
What are the key properties of 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile?
4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile has a molecular weight of 413.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 6540208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).