2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one

C23H19NO2 — CID 56945190

IUPAC2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
SMILESO=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C23H19NO2/c25-21-15-22(17-7-10-18(11-8-17)24-13-3-4-14-24)26-23-19-6-2-1-5-16(19)9-12-20(21)23/h1-2,5-12,15H,3-4,13-14H2
InChIKeyMIRDRGGSQURGEJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.21
Rot. Bonds2

About 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one

2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one (PubChem CID 56945190) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
PubChem CID56945190
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
SMILESO=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C23H19NO2/c25-21-15-22(17-7-10-18(11-8-17)24-13-3-4-14-24)26-23-19-6-2-1-5-16(19)9-12-20(21)23/h1-2,5-12,15H,3-4,13-14H2
InChIKeyMIRDRGGSQURGEJ-UHFFFAOYSA-N
XLogP5.21
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
The IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one (CID 56945190) is 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
The canonical SMILES for 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one is O=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1ccccc12.
What is the InChIKey of 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
The InChIKey is MIRDRGGSQURGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c25-21-15-22(17-7-10-18(11-8-17)24-13-3-4-14-24)26-23-19-6-2-1-5-16(19)9-12-20(21)23/h1-2,5-12,15H,3-4,13-14H2.
What are the key properties of 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one?
2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one has a molecular weight of 341.41 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one is sourced from PubChem (CID 56945190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).