methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate

C21H21NO6 — CID 9265854

IUPACmethyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNCc2cc(=O)oc3c(C)c(O)ccc23)ccc1OC
InChIInChI=1S/C21H21NO6/c1-12-17(23)6-5-15-14(9-19(24)28-20(12)15)11-22-10-13-4-7-18(26-2)16(8-13)21(25)27-3/h4-9,22-23H,10-11H2,1-3H3
InChIKeyFPPOYRJDDGPYGA-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.89
Rot. Bonds6

About methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate

methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate (PubChem CID 9265854) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate
PubChem CID9265854
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNCc2cc(=O)oc3c(C)c(O)ccc23)ccc1OC
InChIInChI=1S/C21H21NO6/c1-12-17(23)6-5-15-14(9-19(24)28-20(12)15)11-22-10-13-4-7-18(26-2)16(8-13)21(25)27-3/h4-9,22-23H,10-11H2,1-3H3
InChIKeyFPPOYRJDDGPYGA-UHFFFAOYSA-N
XLogP2.89
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702844
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
4-[(5-chloro-2-methoxyanilino)methyl]-7,8-dimethylchromen-2-one
CID 9346165
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
CID 18291345
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one
CID 9304335
4-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methylchromen-2-one
CID 54711766

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate (CID 9265854) is methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNCc2cc(=O)oc3c(C)c(O)ccc23)ccc1OC.
What is the InChIKey of methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate?
The InChIKey is FPPOYRJDDGPYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12-17(23)6-5-15-14(9-19(24)28-20(12)15)11-22-10-13-4-7-18(26-2)16(8-13)21(25)27-3/h4-9,22-23H,10-11H2,1-3H3.
What are the key properties of methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate?
methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 9265854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).