8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

C27H27NO5 — CID 6217453

IUPAC8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN(C)Cc4ccccc4)c3oc2=O)c(OC)c1
InChIInChI=1S/C27H27NO5/c1-17-20-12-13-23(29)22(16-28(2)15-18-8-6-5-7-9-18)26(20)33-27(30)25(17)21-11-10-19(31-3)14-24(21)32-4/h5-14,29H,15-16H2,1-4H3
InChIKeyMHASVPYIKQZVJJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.12
Rot. Bonds7

About 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 6217453) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID6217453
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN(C)Cc4ccccc4)c3oc2=O)c(OC)c1
InChIInChI=1S/C27H27NO5/c1-17-20-12-13-23(29)22(16-28(2)15-18-8-6-5-7-9-18)26(20)33-27(30)25(17)21-11-10-19(31-3)14-24(21)32-4/h5-14,29H,15-16H2,1-4H3
InChIKeyMHASVPYIKQZVJJ-UHFFFAOYSA-N
XLogP5.12
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
5-[[benzyl(methyl)amino]methyl]-6-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 1426435
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
CID 158615585
8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
3-(2,4-dimethoxyphenyl)-7-hydroxy-8-prop-2-enylchromen-2-one
CID 71494550
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 54691371

Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one (CID 6217453) is 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(CN(C)Cc4ccccc4)c3oc2=O)c(OC)c1.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is MHASVPYIKQZVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-17-20-12-13-23(29)22(16-28(2)15-18-8-6-5-7-9-18)26(20)33-27(30)25(17)21-11-10-19(31-3)14-24(21)32-4/h5-14,29H,15-16H2,1-4H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 445.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 6217453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).