7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one

C20H21NO3 — CID 52689134

IUPAC7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one
SMILESCOc1ccc2c(CN(C)c3cc(C)ccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-13-5-6-14(2)18(9-13)21(3)12-15-10-20(22)24-19-11-16(23-4)7-8-17(15)19/h5-11H,12H2,1-4H3
InChIKeyQBVLZZKASYNODN-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.05
Rot. Bonds4

About 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one

7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one (PubChem CID 52689134) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one
PubChem CID52689134
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one
SMILESCOc1ccc2c(CN(C)c3cc(C)ccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-13-5-6-14(2)18(9-13)21(3)12-15-10-20(22)24-19-11-16(23-4)7-8-17(15)19/h5-11H,12H2,1-4H3
InChIKeyQBVLZZKASYNODN-UHFFFAOYSA-N
XLogP4.05
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-[(N,2,4,6-tetramethylanilino)methyl]chromen-2-one
CID 6624775
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
CID 55628357
N-(4-fluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9252835
N-(2-ethylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9303635
N-cyclopropyl-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9053292

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one (CID 52689134) is 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one is COc1ccc2c(CN(C)c3cc(C)ccc3C)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one?
The InChIKey is QBVLZZKASYNODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-5-6-14(2)18(9-13)21(3)12-15-10-20(22)24-19-11-16(23-4)7-8-17(15)19/h5-11H,12H2,1-4H3.
What are the key properties of 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one?
7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one has a molecular weight of 323.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(N,2,5-trimethylanilino)methyl]chromen-2-one is sourced from PubChem (CID 52689134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).