N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide

C23H20N2O8 — CID 56946835

IUPACN-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C23H20N2O8/c1-29-20-10-15(11-21(30-2)22(20)31-3)23(26)24-16-6-4-13(8-17(16)25(27)28)14-5-7-18-19(9-14)33-12-32-18/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyDWRMVYZPAROPSM-UHFFFAOYSA-N
MW452.42 g/mol
LogP4.27
Rot. Bonds7

About N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide

N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide (PubChem CID 56946835) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
PubChem CID56946835
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C23H20N2O8/c1-29-20-10-15(11-21(30-2)22(20)31-3)23(26)24-16-6-4-13(8-17(16)25(27)28)14-5-7-18-19(9-14)33-12-32-18/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyDWRMVYZPAROPSM-UHFFFAOYSA-N
XLogP4.27
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide (CID 56946835) is N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is DWRMVYZPAROPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O8/c1-29-20-10-15(11-21(30-2)22(20)31-3)23(26)24-16-6-4-13(8-17(16)25(27)28)14-5-7-18-19(9-14)33-12-32-18/h4-11H,12H2,1-3H3,(H,24,26).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 452.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 56946835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).