1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone

C15H13NO5 — CID 898904

IUPAC1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
SMILESCOc1cccc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13NO5/c1-20-14-4-2-3-11(9-14)15(17)10-21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3
InChIKeySJGHKEBYHAHJEJ-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.87
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone

1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone (PubChem CID 898904) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
PubChem CID898904
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
SMILESCOc1cccc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13NO5/c1-20-14-4-2-3-11(9-14)15(17)10-21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3
InChIKeySJGHKEBYHAHJEJ-UHFFFAOYSA-N
XLogP2.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.87
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

(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
CID 123650262
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
N-(3-methoxyphenyl)-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 9012039
(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone (CID 898904) is 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone is COc1cccc(C(=O)COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone?
The InChIKey is SJGHKEBYHAHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-14-4-2-3-11(9-14)15(17)10-21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone?
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone has a molecular weight of 287.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 898904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).