4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline

C26H20N6O10 — CID 5486733

IUPAC4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
SMILESCOc1cc(-c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3
InChIKeyJIHCTUPQGPSRBD-UHFFFAOYSA-N
MW576.48 g/mol
LogP6.49
Rot. Bonds11

About 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline

4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline (PubChem CID 5486733) has the molecular formula C26H20N6O10 and a molecular weight of 576.48 g/mol. Its IUPAC name is 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
PubChem CID5486733
Molecular FormulaC26H20N6O10
Molecular Weight576.48 g/mol
Exact Mass576.12
IUPAC Name4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
SMILESCOc1cc(-c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3
InChIKeyJIHCTUPQGPSRBD-UHFFFAOYSA-N
XLogP6.49
TPSA215.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 56.49
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

N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843404
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843400
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline?
The IUPAC name of 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline (CID 5486733) is 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline.
What is the SMILES notation for 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline?
The canonical SMILES for 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline is COc1cc(-c2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline?
The InChIKey is JIHCTUPQGPSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O10/c1-41-25-11-15(3-7-21(25)27-19-9-5-17(29(33)34)13-23(19)31(37)38)16-4-8-22(26(12-16)42-2)28-20-10-6-18(30(35)36)14-24(20)32(39)40/h3-14,27-28H,1-2H3.
What are the key properties of 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline?
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline has a molecular weight of 576.48 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline is sourced from PubChem (CID 5486733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).