[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C23H26N2O7 — CID 23821711

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C23H26N2O7/c1-30-17-8-9-18(22(14-17)31-2)21(26)15-32-23(27)16-7-10-19(20(13-16)25(28)29)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,15H2,1-2H3
InChIKeyFJDAUHDEGWSKNQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.03
Rot. Bonds8

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 23821711) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID23821711
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C23H26N2O7/c1-30-17-8-9-18(22(14-17)31-2)21(26)15-32-23(27)16-7-10-19(20(13-16)25(28)29)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,15H2,1-2H3
InChIKeyFJDAUHDEGWSKNQ-UHFFFAOYSA-N
XLogP4.03
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426193
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857832
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3558902
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 23821711) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is FJDAUHDEGWSKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-30-17-8-9-18(22(14-17)31-2)21(26)15-32-23(27)16-7-10-19(20(13-16)25(28)29)24-11-5-3-4-6-12-24/h7-10,13-14H,3-6,11-12,15H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 442.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 23821711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).