1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one

C21H15NO6 — CID 7473403

IUPAC1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
SMILESCOc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15NO6/c1-26-15-7-9-18(17(11-15)22(24)25)27-12-14-10-20(23)28-19-8-6-13-4-2-3-5-16(13)21(14)19/h2-11H,12H2,1H3
InChIKeyMMMJBYASSMUROM-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.44
Rot. Bonds5

About 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one

1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one (PubChem CID 7473403) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
PubChem CID7473403
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
SMILESCOc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15NO6/c1-26-15-7-9-18(17(11-15)22(24)25)27-12-14-10-20(23)28-19-8-6-13-4-2-3-5-16(13)21(14)19/h2-11H,12H2,1H3
InChIKeyMMMJBYASSMUROM-UHFFFAOYSA-N
XLogP4.44
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.44
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
CID 4589441
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
CID 7762774
4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile
CID 7670488
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 7680960
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one (CID 7473403) is 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one is COc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one?
The InChIKey is MMMJBYASSMUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-26-15-7-9-18(17(11-15)22(24)25)27-12-14-10-20(23)28-19-8-6-13-4-2-3-5-16(13)21(14)19/h2-11H,12H2,1H3.
What are the key properties of 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one?
1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one has a molecular weight of 377.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7473403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).