3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one

C26H24N2O3 — CID 102492950

IUPAC3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one
SMILESCN(C)c1ccc2c(N(C)Cc3ccccc3)c(C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H24N2O3/c1-27(2)20-14-15-21-22(16-20)31-26(30)23(25(29)19-12-8-5-9-13-19)24(21)28(3)17-18-10-6-4-7-11-18/h4-16H,17H2,1-3H3
InChIKeyVHOAPTPMGPTNOJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.73
Rot. Bonds6

About 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one

3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one (PubChem CID 102492950) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one
PubChem CID102492950
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one
SMILESCN(C)c1ccc2c(N(C)Cc3ccccc3)c(C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H24N2O3/c1-27(2)20-14-15-21-22(16-20)31-26(30)23(25(29)19-12-8-5-9-13-19)24(21)28(3)17-18-10-6-4-7-11-18/h4-16H,17H2,1-3H3
InChIKeyVHOAPTPMGPTNOJ-UHFFFAOYSA-N
XLogP4.73
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one?
The IUPAC name of 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one (CID 102492950) is 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one.
What is the SMILES notation for 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one?
The canonical SMILES for 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one is CN(C)c1ccc2c(N(C)Cc3ccccc3)c(C(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one?
The InChIKey is VHOAPTPMGPTNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-27(2)20-14-15-21-22(16-20)31-26(30)23(25(29)19-12-8-5-9-13-19)24(21)28(3)17-18-10-6-4-7-11-18/h4-16H,17H2,1-3H3.
What are the key properties of 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one?
3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one has a molecular weight of 412.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one is sourced from PubChem (CID 102492950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).