2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

C19H20N2O8 — CID 8641036

IUPAC2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O8/c1-26-16-8-18(28-3)17(27-2)7-13(16)9-20-19(23)11-29-15-5-4-12(10-22)6-14(15)21(24)25/h4-8,10H,9,11H2,1-3H3,(H,20,23)
InChIKeyTUPVJKOJZGFJAW-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.13
Rot. Bonds10

About 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 8641036) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID8641036
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O8/c1-26-16-8-18(28-3)17(27-2)7-13(16)9-20-19(23)11-29-15-5-4-12(10-22)6-14(15)21(24)25/h4-8,10H,9,11H2,1-3H3,(H,20,23)
InChIKeyTUPVJKOJZGFJAW-UHFFFAOYSA-N
XLogP2.13
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[(2-fluorophenyl)methyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641124
N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
CID 40691331
2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide
CID 8641057
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(2-nitrophenyl)methyl]acetamide
CID 87004905
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640953
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
N-[(1R)-1-cyclopropylethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640967
N-[(2-chlorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473645
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641009

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (CID 8641036) is 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(OC)c(OC)cc1CNC(=O)COc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is TUPVJKOJZGFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8/c1-26-16-8-18(28-3)17(27-2)7-13(16)9-20-19(23)11-29-15-5-4-12(10-22)6-14(15)21(24)25/h4-8,10H,9,11H2,1-3H3,(H,20,23).
What are the key properties of 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 404.38 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenoxy)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 8641036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).