2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone

C18H19NO4 — CID 7816781

IUPAC2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C
InChIInChI=1S/C18H19NO4/c1-11-9-17(14(4)13(3)12(11)2)18(20)10-23-16-7-5-15(6-8-16)19(21)22/h5-9H,10H2,1-4H3
InChIKeyAGRIWVUUNUIAAL-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.09
Rot. Bonds5

About 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone

2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone (PubChem CID 7816781) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone
PubChem CID7816781
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C
InChIInChI=1S/C18H19NO4/c1-11-9-17(14(4)13(3)12(11)2)18(20)10-23-16-7-5-15(6-8-16)19(21)22/h5-9H,10H2,1-4H3
InChIKeyAGRIWVUUNUIAAL-UHFFFAOYSA-N
XLogP4.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.09
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-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625571
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
CID 4812944
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
CID 31393044
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7757330

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone (CID 7816781) is 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone is Cc1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C.
What is the InChIKey of 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone?
The InChIKey is AGRIWVUUNUIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-9-17(14(4)13(3)12(11)2)18(20)10-23-16-7-5-15(6-8-16)19(21)22/h5-9H,10H2,1-4H3.
What are the key properties of 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone?
2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone has a molecular weight of 313.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-(2,3,4,5-tetramethylphenyl)ethanone is sourced from PubChem (CID 7816781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).