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

C61H53N7O13 — CID 158771373

IUPACN-[[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
SMILESCOc1ccc2c(c1)OCC(c1ccc3c(c1)OCO3)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].COc1ccc2c(c1)OCC(c1ccccc1)C2=NNc1ccccc1.COc1ccc2c(c1)OCC(c1ccccc1)C2=NO
InChIInChI=1S/C23H18N4O8.C22H20N2O2.C16H15NO3/c1-32-15-4-5-16-21(10-15)33-11-17(13-2-7-20-22(8-13)35-12-34-20)23(16)25-24-18-6-3-14(26(28)29)9-19(18)27(30)31;1-25-18-12-13-19-21(14-18)26-15-20(16-8-4-2-5-9-16)22(19)24-23-17-10-6-3-7-11-17;1-19-12-7-8-13-15(9-12)20-10-14(16(13)17-18)11-5-3-2-4-6-11/h2-10,17,24H,11-12H2,1H3;2-14,20,23H,15H2,1H3;2-9,14,18H,10H2,1H3
InChIKeyIPXHPZJHTDTKQW-UHFFFAOYSA-N
MW1092.13 g/mol
LogP11.97
Rot. Bonds12

About 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

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 (PubChem CID 158771373) has the molecular formula C61H53N7O13 and a molecular weight of 1092.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID158771373
Molecular FormulaC61H53N7O13
Molecular Weight1092.13 g/mol
Exact Mass1091.37
IUPAC NameN-[[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
SMILESCOc1ccc2c(c1)OCC(c1ccc3c(c1)OCO3)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].COc1ccc2c(c1)OCC(c1ccccc1)C2=NNc1ccccc1.COc1ccc2c(c1)OCC(c1ccccc1)C2=NO
InChIInChI=1S/C23H18N4O8.C22H20N2O2.C16H15NO3/c1-32-15-4-5-16-21(10-15)33-11-17(13-2-7-20-22(8-13)35-12-34-20)23(16)25-24-18-6-3-14(26(28)29)9-19(18)27(30)31;1-25-18-12-13-19-21(14-18)26-15-20(16-8-4-2-5-9-16)22(19)24-23-17-10-6-3-7-11-17;1-19-12-7-8-13-15(9-12)20-10-14(16(13)17-18)11-5-3-2-4-6-11/h2-10,17,24H,11-12H2,1H3;2-14,20,23H,15H2,1H3;2-9,14,18H,10H2,1H3
InChIKeyIPXHPZJHTDTKQW-UHFFFAOYSA-N
XLogP11.97
TPSA241.49 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.13
LogP ≤ 511.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
CID 90994136
3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
CID 136619284
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
CID 2752978
4-[(2,4-dinitrophenyl)hydrazinylidene]-6-(4-methoxyphenyl)-3-propan-2-ylcyclohexane-1,1,2,2-tetracarbonitrile
CID 3925579
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159287
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(3-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 6418398
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 2787554
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159350
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)OCC(c1ccc3c(c1)OCO3)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].COc1ccc2c(c1)OCC(c1ccccc1)C2=NNc1ccccc1.COc1ccc2c(c1)OCC(c1ccccc1)C2=NO.
What is the InChIKey of 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?
The InChIKey is IPXHPZJHTDTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O8.C22H20N2O2.C16H15NO3/c1-32-15-4-5-16-21(10-15)33-11-17(13-2-7-20-22(8-13)35-12-34-20)23(16)25-24-18-6-3-14(26(28)29)9-19(18)27(30)31;1-25-18-12-13-19-21(14-18)26-15-20(16-8-4-2-5-9-16)22(19)24-23-17-10-6-3-7-11-17;1-19-12-7-8-13-15(9-12)20-10-14(16(13)17-18)11-5-3-2-4-6-11/h2-10,17,24H,11-12H2,1H3;2-14,20,23H,15H2,1H3;2-9,14,18H,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1092.13 g/mol, XLogP of 11.97, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158771373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).