4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile

C26H19NO3 — CID 54702960

IUPAC4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(C2Cc3ccccc3C(c3c(O)c4ccccc4oc3=O)C2)cc1
InChIInChI=1S/C26H19NO3/c27-15-16-9-11-17(12-10-16)19-13-18-5-1-2-6-20(18)22(14-19)24-25(28)21-7-3-4-8-23(21)30-26(24)29/h1-12,19,22,28H,13-14H2
InChIKeyNQYHADONJJIJJA-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.23
Rot. Bonds2

About 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile

4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile (PubChem CID 54702960) has the molecular formula C26H19NO3 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile
PubChem CID54702960
Molecular FormulaC26H19NO3
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Name4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(C2Cc3ccccc3C(c3c(O)c4ccccc4oc3=O)C2)cc1
InChIInChI=1S/C26H19NO3/c27-15-16-9-11-17(12-10-16)19-13-18-5-1-2-6-20(18)22(14-19)24-25(28)21-7-3-4-8-23(21)30-26(24)29/h1-12,19,22,28H,13-14H2
InChIKeyNQYHADONJJIJJA-UHFFFAOYSA-N
XLogP5.23
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile (CID 54702960) is 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile is N#Cc1ccc(C2Cc3ccccc3C(c3c(O)c4ccccc4oc3=O)C2)cc1.
What is the InChIKey of 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
The InChIKey is NQYHADONJJIJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3/c27-15-16-9-11-17(12-10-16)19-13-18-5-1-2-6-20(18)22(14-19)24-25(28)21-7-3-4-8-23(21)30-26(24)29/h1-12,19,22,28H,13-14H2.
What are the key properties of 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile?
4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile has a molecular weight of 393.44 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxy-2-oxochromen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 54702960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).