2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one

C21H17NO2 — CID 155557609

IUPAC2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one
SMILESCN(C)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIInChI=1S/C21H17NO2/c1-22(2)16-8-5-7-15(12-16)20-13-19(23)18-11-10-14-6-3-4-9-17(14)21(18)24-20/h3-13H,1-2H3
InChIKeyNXOJKDRMXQJKNN-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.68
Rot. Bonds2

About 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one

2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one (PubChem CID 155557609) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one
PubChem CID155557609
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one
SMILESCN(C)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIInChI=1S/C21H17NO2/c1-22(2)16-8-5-7-15(12-16)20-13-19(23)18-11-10-14-6-3-4-9-17(14)21(18)24-20/h3-13H,1-2H3
InChIKeyNXOJKDRMXQJKNN-UHFFFAOYSA-N
XLogP4.68
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.68
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-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one?
The IUPAC name of 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one (CID 155557609) is 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one is CN(C)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one?
The InChIKey is NXOJKDRMXQJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-22(2)16-8-5-7-15(12-16)20-13-19(23)18-11-10-14-6-3-4-9-17(14)21(18)24-20/h3-13H,1-2H3.
What are the key properties of 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one?
2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one has a molecular weight of 315.37 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]benzo[h]chromen-4-one is sourced from PubChem (CID 155557609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).