4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one

C23H27NO4 — CID 8551444

IUPAC4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1cc(C)c(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1OC
InChIInChI=1S/C23H27NO4/c1-14-7-8-19-18(11-22(25)28-23(19)16(14)3)13-24(4)12-17-10-21(27-6)20(26-5)9-15(17)2/h7-11H,12-13H2,1-6H3
InChIKeyYHRUJWATNGELHU-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.37
Rot. Bonds6

About 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one

4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 8551444) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
PubChem CID8551444
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1cc(C)c(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1OC
InChIInChI=1S/C23H27NO4/c1-14-7-8-19-18(11-22(25)28-23(19)16(14)3)13-24(4)12-17-10-21(27-6)20(26-5)9-15(17)2/h7-11H,12-13H2,1-6H3
InChIKeyYHRUJWATNGELHU-UHFFFAOYSA-N
XLogP4.37
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 51261102
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9262951
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one (CID 8551444) is 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one is COc1cc(C)c(CN(C)Cc2cc(=O)oc3c(C)c(C)ccc23)cc1OC.
What is the InChIKey of 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is YHRUJWATNGELHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-14-7-8-19-18(11-22(25)28-23(19)16(14)3)13-24(4)12-17-10-21(27-6)20(26-5)9-15(17)2/h7-11H,12-13H2,1-6H3.
What are the key properties of 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 381.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 8551444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).