2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide

C25H26N2O6 — CID 1238869

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide
SMILESCOc1cc(CC(=O)NCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H26N2O6/c1-31-23-14-20(22(27(29)30)16-24(23)32-2)15-25(28)26-13-12-18-8-10-21(11-9-18)33-17-19-6-4-3-5-7-19/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,26,28)
InChIKeyYHCKQRUIDAPTEG-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.09
Rot. Bonds11

About 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide

2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide (PubChem CID 1238869) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide
PubChem CID1238869
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide
SMILESCOc1cc(CC(=O)NCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H26N2O6/c1-31-23-14-20(22(27(29)30)16-24(23)32-2)15-25(28)26-13-12-18-8-10-21(11-9-18)33-17-19-6-4-3-5-7-19/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,26,28)
InChIKeyYHCKQRUIDAPTEG-UHFFFAOYSA-N
XLogP4.09
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide (CID 1238869) is 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide is COc1cc(CC(=O)NCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide?
The InChIKey is YHCKQRUIDAPTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-31-23-14-20(22(27(29)30)16-24(23)32-2)15-25(28)26-13-12-18-8-10-21(11-9-18)33-17-19-6-4-3-5-7-19/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,26,28).
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide?
2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 1238869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).