5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one

C25H23NO4 — CID 1426435

IUPAC5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(CN(C)Cc4ccccc4)c(O)ccc3o2)cc1
InChIInChI=1S/C25H23NO4/c1-26(15-17-6-4-3-5-7-17)16-20-21(27)12-13-23-25(20)22(28)14-24(30-23)18-8-10-19(29-2)11-9-18/h3-14,27H,15-16H2,1-2H3
InChIKeyYXMVZNCUHKKFII-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.81
Rot. Bonds6

About 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one

5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 1426435) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID1426435
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(CN(C)Cc4ccccc4)c(O)ccc3o2)cc1
InChIInChI=1S/C25H23NO4/c1-26(15-17-6-4-3-5-7-17)16-20-21(27)12-13-23-25(20)22(28)14-24(30-23)18-8-10-19(29-2)11-9-18/h3-14,27H,15-16H2,1-2H3
InChIKeyYXMVZNCUHKKFII-UHFFFAOYSA-N
XLogP4.81
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[[benzyl(methyl)amino]methyl]-2-(furan-2-yl)-6-hydroxychromen-4-one
CID 1426439
6-amino-5-(benzylamino)-2-(4-methoxyphenyl)chromen-4-one
CID 121366119
2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
CID 122177812
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
7-hydroxy-8-[[7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-2-(4-methoxyphenyl)chromen-4-one
CID 91431770
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
8-ethyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 130427398
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 127045296
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one (CID 1426435) is 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(CN(C)Cc4ccccc4)c(O)ccc3o2)cc1.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is YXMVZNCUHKKFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-26(15-17-6-4-3-5-7-17)16-20-21(27)12-13-23-25(20)22(28)14-24(30-23)18-8-10-19(29-2)11-9-18/h3-14,27H,15-16H2,1-2H3.
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one?
5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 401.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 1426435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).