N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide

C28H20N6O12 — CID 3643668

IUPACN-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
SMILESCOc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C28H20N6O12/c1-45-25-11-15(3-9-21(25)29-27(35)19-7-5-17(31(37)38)13-23(19)33(41)42)16-4-10-22(26(12-16)46-2)30-28(36)20-8-6-18(32(39)40)14-24(20)34(43)44/h3-14H,1-2H3,(H,29,35)(H,30,36)
InChIKeyYZUVOLJJVLWVGH-UHFFFAOYSA-N
MW632.50 g/mol
LogP5.51
Rot. Bonds11

About N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide

N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide (PubChem CID 3643668) has the molecular formula C28H20N6O12 and a molecular weight of 632.50 g/mol. Its IUPAC name is N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
PubChem CID3643668
Molecular FormulaC28H20N6O12
Molecular Weight632.50 g/mol
Exact Mass632.11
IUPAC NameN-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
SMILESCOc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C28H20N6O12/c1-45-25-11-15(3-9-21(25)29-27(35)19-7-5-17(31(37)38)13-23(19)33(41)42)16-4-10-22(26(12-16)46-2)30-28(36)20-8-6-18(32(39)40)14-24(20)34(43)44/h3-14H,1-2H3,(H,29,35)(H,30,36)
InChIKeyYZUVOLJJVLWVGH-UHFFFAOYSA-N
XLogP5.51
TPSA249.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide (CID 3643668) is N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide is COc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide?
The InChIKey is YZUVOLJJVLWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O12/c1-45-25-11-15(3-9-21(25)29-27(35)19-7-5-17(31(37)38)13-23(19)33(41)42)16-4-10-22(26(12-16)46-2)30-28(36)20-8-6-18(32(39)40)14-24(20)34(43)44/h3-14H,1-2H3,(H,29,35)(H,30,36).
What are the key properties of N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide?
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide has a molecular weight of 632.50 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3643668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).