N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide

C24H22N2O7 — CID 56945196

IUPACN-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C24H22N2O7/c1-14(27)15-6-5-7-16(10-15)17-8-9-19(20(11-17)26(29)30)25-24(28)18-12-21(31-2)23(33-4)22(13-18)32-3/h5-13H,1-4H3,(H,25,28)
InChIKeyPRMGBNOSLSTPFM-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.74
Rot. Bonds8

About N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide

N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide (PubChem CID 56945196) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
PubChem CID56945196
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC NameN-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C24H22N2O7/c1-14(27)15-6-5-7-16(10-15)17-8-9-19(20(11-17)26(29)30)25-24(28)18-12-21(31-2)23(33-4)22(13-18)32-3/h5-13H,1-4H3,(H,25,28)
InChIKeyPRMGBNOSLSTPFM-UHFFFAOYSA-N
XLogP4.74
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide (CID 56945196) is N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is PRMGBNOSLSTPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-14(27)15-6-5-7-16(10-15)17-8-9-19(20(11-17)26(29)30)25-24(28)18-12-21(31-2)23(33-4)22(13-18)32-3/h5-13H,1-4H3,(H,25,28).
What are the key properties of N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 450.45 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 56945196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).