4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one

C24H19NO6 — CID 7991301

IUPAC4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C24H19NO6/c1-15-3-9-20-17(12-24(26)31-23(20)11-15)14-30-22-10-6-18(25(27)28)13-21(22)16-4-7-19(29-2)8-5-16/h3-13H,14H2,1-2H3
InChIKeyRZUZVLZEKNINES-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.26
Rot. Bonds6

About 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one

4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one (PubChem CID 7991301) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
PubChem CID7991301
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C24H19NO6/c1-15-3-9-20-17(12-24(26)31-23(20)11-15)14-30-22-10-6-18(25(27)28)13-21(22)16-4-7-19(29-2)8-5-16/h3-13H,14H2,1-2H3
InChIKeyRZUZVLZEKNINES-UHFFFAOYSA-N
XLogP5.26
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
2-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-1,4-dimethylbenzene
CID 7519959
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 4546029
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3491002
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one (CID 7991301) is 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one is COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one?
The InChIKey is RZUZVLZEKNINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-15-3-9-20-17(12-24(26)31-23(20)11-15)14-30-22-10-6-18(25(27)28)13-21(22)16-4-7-19(29-2)8-5-16/h3-13H,14H2,1-2H3.
What are the key properties of 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one?
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one has a molecular weight of 417.42 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 7991301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).