1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone

C16H15NO5 — CID 26054490

IUPAC1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5/c1-11(18)13-6-7-15(16(9-13)21-2)22-10-12-4-3-5-14(8-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyUGGZDONNWJBUGN-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.38
Rot. Bonds6

About 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone

1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 26054490) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID26054490
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5/c1-11(18)13-6-7-15(16(9-13)21-2)22-10-12-4-3-5-14(8-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyUGGZDONNWJBUGN-UHFFFAOYSA-N
XLogP3.38
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539798
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
[5-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 43267995
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone (CID 26054490) is 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone is COc1cc(C(C)=O)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is UGGZDONNWJBUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-11(18)13-6-7-15(16(9-13)21-2)22-10-12-4-3-5-14(8-12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 301.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 26054490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).