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

C18H15NO6 — CID 7473378

IUPAC4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
SMILESCOc1ccc(OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO6/c1-11-3-5-14-12(8-18(20)25-17(14)7-11)10-24-16-6-4-13(23-2)9-15(16)19(21)22/h3-9H,10H2,1-2H3
InChIKeySAOODLRNAWUWAO-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.60
Rot. Bonds5

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

4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one (PubChem CID 7473378) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
PubChem CID7473378
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
SMILESCOc1ccc(OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO6/c1-11-3-5-14-12(8-18(20)25-17(14)7-11)10-24-16-6-4-13(23-2)9-15(16)19(21)22/h3-9H,10H2,1-2H3
InChIKeySAOODLRNAWUWAO-UHFFFAOYSA-N
XLogP3.60
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.60
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-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
CID 7473403
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
N-[4-[(7-methyl-2-oxochromen-4-yl)methoxy]phenyl]acetamide
CID 11738812
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one (CID 7473378) is 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one is COc1ccc(OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one?
The InChIKey is SAOODLRNAWUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-11-3-5-14-12(8-18(20)25-17(14)7-11)10-24-16-6-4-13(23-2)9-15(16)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one?
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one has a molecular weight of 341.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 7473378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).