1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone

C18H19NO5 — CID 109415740

IUPAC1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)c2cc(C)cc(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO5/c1-11-6-12(2)8-15(7-11)17(21)10-24-18-5-4-14(13(3)20)9-16(18)19(22)23/h4-9,17,21H,10H2,1-3H3
InChIKeyVVFRZAMDMLTKHD-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone

1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone (PubChem CID 109415740) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone
PubChem CID109415740
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)c2cc(C)cc(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO5/c1-11-6-12(2)8-15(7-11)17(21)10-24-18-5-4-14(13(3)20)9-16(18)19(22)23/h4-9,17,21H,10H2,1-3H3
InChIKeyVVFRZAMDMLTKHD-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone
CID 119045929
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
4-(2-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
CID 60880014

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone (CID 109415740) is 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone is CC(=O)c1ccc(OCC(O)c2cc(C)cc(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone?
The InChIKey is VVFRZAMDMLTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-6-12(2)8-15(7-11)17(21)10-24-18-5-4-14(13(3)20)9-16(18)19(22)23/h4-9,17,21H,10H2,1-3H3.
What are the key properties of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone?
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone has a molecular weight of 329.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone is sourced from PubChem (CID 109415740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).