4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one

C20H17N2O3+ — CID 15434334

IUPAC4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3c[n+](C)c4ccccc4n3)ccc12
InChIInChI=1S/C20H17N2O3/c1-13-9-20(23)25-19-10-15(7-8-16(13)19)24-12-14-11-22(2)18-6-4-3-5-17(18)21-14/h3-11H,12H2,1-2H3/q+1
InChIKeyQNJMALDUSXBJHF-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.05
Rot. Bonds3

About 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one

4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one (PubChem CID 15434334) has the molecular formula C20H17N2O3+ and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one
PubChem CID15434334
Molecular FormulaC20H17N2O3+
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3c[n+](C)c4ccccc4n3)ccc12
InChIInChI=1S/C20H17N2O3/c1-13-9-20(23)25-19-10-15(7-8-16(13)19)24-12-14-11-22(2)18-6-4-3-5-17(18)21-14/h3-11H,12H2,1-2H3/q+1
InChIKeyQNJMALDUSXBJHF-UHFFFAOYSA-N
XLogP3.05
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]chromen-2-one
CID 164886608
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
7-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-4-methylchromen-2-one
CID 47025690
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
CID 53240183
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
7-[[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one
CID 171348199
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
7-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137818
7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137817
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 9218208

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one (CID 15434334) is 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3c[n+](C)c4ccccc4n3)ccc12.
What is the InChIKey of 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one?
The InChIKey is QNJMALDUSXBJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O3/c1-13-9-20(23)25-19-10-15(7-8-16(13)19)24-12-14-11-22(2)18-6-4-3-5-17(18)21-14/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one?
4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one has a molecular weight of 333.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one is sourced from PubChem (CID 15434334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).