1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone

C18H19NO4 — CID 55318642

IUPAC1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
SMILESCCC(C)c1ccc(C(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO4/c1-3-13(2)14-8-10-15(11-9-14)17(20)12-23-18-7-5-4-6-16(18)19(21)22/h4-11,13H,3,12H2,1-2H3
InChIKeyMPXSFJVVFSGTJC-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.37
Rot. Bonds7

About 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone

1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone (PubChem CID 55318642) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
PubChem CID55318642
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
SMILESCCC(C)c1ccc(C(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO4/c1-3-13(2)14-8-10-15(11-9-14)17(20)12-23-18-7-5-4-6-16(18)19(21)22/h4-11,13H,3,12H2,1-2H3
InChIKeyMPXSFJVVFSGTJC-UHFFFAOYSA-N
XLogP4.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.37
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-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7889835
2-(2-nitrophenoxy)-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]acetamide
CID 7571540
2-(2-butan-2-ylphenoxy)-1-(4-methylphenyl)ethanone
CID 43413886
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446361
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
CID 7819293
N-(4-butan-2-ylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 78289991
2-(2-ethylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43412435
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
2-(2-hydroxyphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 118408210

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone (CID 55318642) is 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone is CCC(C)c1ccc(C(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is MPXSFJVVFSGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-13(2)14-8-10-15(11-9-14)17(20)12-23-18-7-5-4-6-16(18)19(21)22/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone?
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 313.35 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 55318642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).