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

C15H13NO4 — CID 24695698

IUPAC1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO4/c1-11(17)13-5-7-15(8-6-13)20-10-12-3-2-4-14(9-12)16(18)19/h2-9H,10H2,1H3
InChIKeyCOWPVELYFBSBNY-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.38
Rot. Bonds5

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

1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 24695698) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID24695698
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO4/c1-11(17)13-5-7-15(8-6-13)20-10-12-3-2-4-14(9-12)16(18)19/h2-9H,10H2,1H3
InChIKeyCOWPVELYFBSBNY-UHFFFAOYSA-N
XLogP3.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone (CID 24695698) is 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is COWPVELYFBSBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-11(17)13-5-7-15(8-6-13)20-10-12-3-2-4-14(9-12)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone?
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 271.27 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 24695698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).