2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol

C21H18N4O8 — CID 135509463

IUPAC2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2O)c(O)c1
InChIInChI=1S/C21H18N4O8/c1-32-13-4-6-15(19(26)10-13)21(16-7-5-14(33-2)11-20(16)27)23-22-17-8-3-12(24(28)29)9-18(17)25(30)31/h3-11,22,26-27H,1-2H3
InChIKeyVBQDPRMBUUZLDG-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.80
Rot. Bonds8

About 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol

2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol (PubChem CID 135509463) has the molecular formula C21H18N4O8 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol
PubChem CID135509463
Molecular FormulaC21H18N4O8
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Name2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2O)c(O)c1
InChIInChI=1S/C21H18N4O8/c1-32-13-4-6-15(19(26)10-13)21(16-7-5-14(33-2)11-20(16)27)23-22-17-8-3-12(24(28)29)9-18(17)25(30)31/h3-11,22,26-27H,1-2H3
InChIKeyVBQDPRMBUUZLDG-UHFFFAOYSA-N
XLogP3.80
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol (CID 135509463) is 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol is COc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2O)c(O)c1.
What is the InChIKey of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol?
The InChIKey is VBQDPRMBUUZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O8/c1-32-13-4-6-15(19(26)10-13)21(16-7-5-14(33-2)11-20(16)27)23-22-17-8-3-12(24(28)29)9-18(17)25(30)31/h3-11,22,26-27H,1-2H3.
What are the key properties of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol?
2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol has a molecular weight of 454.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135509463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).