N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide

C32H36N2O7 — CID 102517574

IUPACN-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(c2ccc(C(C)(C)C)o2)c2ccc(C(C)(C)C)o2)cc1OC
InChIInChI=1S/C32H36N2O7/c1-31(2,3)27-15-13-23(40-27)29(24-14-16-28(41-24)32(4,5)6)21-17-25(38-7)26(39-8)18-22(21)33-30(35)19-9-11-20(12-10-19)34(36)37/h9-18,29H,1-8H3,(H,33,35)
InChIKeyXUCFMAMVPPQXLM-UHFFFAOYSA-N
MW560.65 g/mol
LogP7.83
Rot. Bonds8

About N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide

N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide (PubChem CID 102517574) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide
PubChem CID102517574
Molecular FormulaC32H36N2O7
Molecular Weight560.65 g/mol
Exact Mass560.25
IUPAC NameN-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(c2ccc(C(C)(C)C)o2)c2ccc(C(C)(C)C)o2)cc1OC
InChIInChI=1S/C32H36N2O7/c1-31(2,3)27-15-13-23(40-27)29(24-14-16-28(41-24)32(4,5)6)21-17-25(38-7)26(39-8)18-22(21)33-30(35)19-9-11-20(12-10-19)34(36)37/h9-18,29H,1-8H3,(H,33,35)
InChIKeyXUCFMAMVPPQXLM-UHFFFAOYSA-N
XLogP7.83
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 57.83
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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Related Compounds

N-[2-[bis(5-tert-butylfuran-2-yl)methyl]phenyl]benzamide
CID 53309820
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
N-(4-methoxynaphthalen-1-yl)-4-nitrobenzamide
CID 4049338
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
N-(2-methoxy-5-nitrophenyl)-4-(2-methylpropanoylamino)benzamide
CID 55606845
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
4-[dimethylsulfamoyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 92664189
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 17093079
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide (CID 102517574) is N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide is COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(c2ccc(C(C)(C)C)o2)c2ccc(C(C)(C)C)o2)cc1OC.
What is the InChIKey of N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide?
The InChIKey is XUCFMAMVPPQXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-31(2,3)27-15-13-23(40-27)29(24-14-16-28(41-24)32(4,5)6)21-17-25(38-7)26(39-8)18-22(21)33-30(35)19-9-11-20(12-10-19)34(36)37/h9-18,29H,1-8H3,(H,33,35).
What are the key properties of N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide?
N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide has a molecular weight of 560.65 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(5-tert-butylfuran-2-yl)methyl]-4,5-dimethoxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 102517574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).