[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C22H25NO7 — CID 7904138

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C22H25NO7/c1-4-6-11-29-20-10-9-17(13-21(20)28-5-2)22(25)30-14-19(24)16-8-7-15(3)18(12-16)23(26)27/h7-10,12-13H,4-6,11,14H2,1-3H3
InChIKeyONTIPAMTYRARTO-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.52
Rot. Bonds11

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904138) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904138
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C22H25NO7/c1-4-6-11-29-20-10-9-17(13-21(20)28-5-2)22(25)30-14-19(24)16-8-7-15(3)18(12-16)23(26)27/h7-10,12-13H,4-6,11,14H2,1-3H3
InChIKeyONTIPAMTYRARTO-UHFFFAOYSA-N
XLogP4.52
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 7904138) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is ONTIPAMTYRARTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-4-6-11-29-20-10-9-17(13-21(20)28-5-2)22(25)30-14-19(24)16-8-7-15(3)18(12-16)23(26)27/h7-10,12-13H,4-6,11,14H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 415.44 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).