N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline

C22H18N4O6 — CID 90994136

IUPACN-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
SMILESCOc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)CO2
InChIInChI=1S/C22H18N4O6/c1-31-16-8-10-21-17(12-16)22(18(13-32-21)14-5-3-2-4-6-14)24-23-19-9-7-15(25(27)28)11-20(19)26(29)30/h2-12,18,23H,13H2,1H3
InChIKeyYOQGZMDDQJDOFF-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.50
Rot. Bonds6

About N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline

N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline (PubChem CID 90994136) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
PubChem CID90994136
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC NameN-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
SMILESCOc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)CO2
InChIInChI=1S/C22H18N4O6/c1-31-16-8-10-21-17(12-16)22(18(13-32-21)14-5-3-2-4-6-14)24-23-19-9-7-15(25(27)28)11-20(19)26(29)30/h2-12,18,23H,13H2,1H3
InChIKeyYOQGZMDDQJDOFF-UHFFFAOYSA-N
XLogP4.50
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-7-methoxy-2,3-dihydrochromen-4-ylidene]amino]-2,4-dinitroaniline;N-[(7-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline;N-(7-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 158771373
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
CID 2752978
3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
CID 136619284
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084
4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile
CID 3925579
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 173169718
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline (CID 90994136) is N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline is COc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccccc1)CO2.
What is the InChIKey of N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is YOQGZMDDQJDOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-31-16-8-10-21-17(12-16)22(18(13-32-21)14-5-3-2-4-6-14)24-23-19-9-7-15(25(27)28)11-20(19)26(29)30/h2-12,18,23H,13H2,1H3.
What are the key properties of N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline?
N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 434.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 90994136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).