7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one

C21H23NO4 — CID 55628357

IUPAC7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
SMILESCOc1ccc2c(CN(C)C(C)c3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C21H23NO4/c1-14(17-7-5-6-8-19(17)25-4)22(2)13-15-11-21(23)26-20-12-16(24-3)9-10-18(15)20/h5-12,14H,13H2,1-4H3
InChIKeyLVQRNWNDEOMESP-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.00
Rot. Bonds6

About 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one

7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one (PubChem CID 55628357) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
PubChem CID55628357
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
SMILESCOc1ccc2c(CN(C)C(C)c3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C21H23NO4/c1-14(17-7-5-6-8-19(17)25-4)22(2)13-15-11-21(23)26-20-12-16(24-3)9-10-18(15)20/h5-12,14H,13H2,1-4H3
InChIKeyLVQRNWNDEOMESP-UHFFFAOYSA-N
XLogP4.00
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.00
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-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one
CID 52689134

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one (CID 55628357) is 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one is COc1ccc2c(CN(C)C(C)c3ccccc3OC)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one?
The InChIKey is LVQRNWNDEOMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(17-7-5-6-8-19(17)25-4)22(2)13-15-11-21(23)26-20-12-16(24-3)9-10-18(15)20/h5-12,14H,13H2,1-4H3.
What are the key properties of 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one?
7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one has a molecular weight of 353.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one is sourced from PubChem (CID 55628357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).