3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide

C25H26N2O9 — CID 56945197

IUPAC3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C25H26N2O9/c1-31-19-10-15(11-20(32-2)23(19)35-5)14-7-8-17(18(9-14)27(29)30)26-25(28)16-12-21(33-3)24(36-6)22(13-16)34-4/h7-13H,1-6H3,(H,26,28)
InChIKeyOYOLDSYSIDZOFA-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.57
Rot. Bonds10

About 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide

3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide (PubChem CID 56945197) has the molecular formula C25H26N2O9 and a molecular weight of 498.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
PubChem CID56945197
Molecular FormulaC25H26N2O9
Molecular Weight498.49 g/mol
Exact Mass498.16
IUPAC Name3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C25H26N2O9/c1-31-19-10-15(11-20(32-2)23(19)35-5)14-7-8-17(18(9-14)27(29)30)26-25(28)16-12-21(33-3)24(36-6)22(13-16)34-4/h7-13H,1-6H3,(H,26,28)
InChIKeyOYOLDSYSIDZOFA-UHFFFAOYSA-N
XLogP4.57
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
3-chloro-4,5-dimethoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 26576594
3,4,5-trimethoxy-N-(6-nitro-3-pyridinyl)benzamide
CID 51045015
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-3,5-dimethylbenzamide
CID 4537878
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide (CID 56945197) is 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide is COc1cc(C(=O)Nc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide?
The InChIKey is OYOLDSYSIDZOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O9/c1-31-19-10-15(11-20(32-2)23(19)35-5)14-7-8-17(18(9-14)27(29)30)26-25(28)16-12-21(33-3)24(36-6)22(13-16)34-4/h7-13H,1-6H3,(H,26,28).
What are the key properties of 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide?
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide has a molecular weight of 498.49 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 56945197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).