5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide

C23H28N2O8 — CID 55708025

IUPAC5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2ccc(OCC3CCCO3)c(OC)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H28N2O8/c1-4-31-22-11-17(18(25(27)28)12-21(22)30-3)23(26)24-13-15-7-8-19(20(10-15)29-2)33-14-16-6-5-9-32-16/h7-8,10-12,16H,4-6,9,13-14H2,1-3H3,(H,24,26)
InChIKeyXREZNZRVMAWSJC-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.50
Rot. Bonds11

About 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide

5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide (PubChem CID 55708025) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide
PubChem CID55708025
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCc2ccc(OCC3CCCO3)c(OC)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H28N2O8/c1-4-31-22-11-17(18(25(27)28)12-21(22)30-3)23(26)24-13-15-7-8-19(20(10-15)29-2)33-14-16-6-5-9-32-16/h7-8,10-12,16H,4-6,9,13-14H2,1-3H3,(H,24,26)
InChIKeyXREZNZRVMAWSJC-UHFFFAOYSA-N
XLogP3.50
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

4-ethoxy-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-methoxy-2-nitrobenzamide
CID 55746037
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
2,5-difluoro-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 42961589
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
5-bromo-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 55708262
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51726174
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylquinoline-4-carboxamide
CID 55708234
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide (CID 55708025) is 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide is CCOc1cc(C(=O)NCc2ccc(OCC3CCCO3)c(OC)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is XREZNZRVMAWSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-4-31-22-11-17(18(25(27)28)12-21(22)30-3)23(26)24-13-15-7-8-19(20(10-15)29-2)33-14-16-6-5-9-32-16/h7-8,10-12,16H,4-6,9,13-14H2,1-3H3,(H,24,26).
What are the key properties of 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide?
5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 460.48 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methoxy-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 55708025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).