2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C35H22F6N4O12 — CID 139771823

IUPAC2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3OC)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C35H22F6N4O12/c1-54-25-13-23(44(50)51)27(56-3)11-21(25)42-29(46)17-7-5-15(9-19(17)31(42)48)33(34(36,37)38,35(39,40)41)16-6-8-18-20(10-16)32(49)43(30(18)47)22-12-28(57-4)24(45(52)53)14-26(22)55-2/h5-14H,1-4H3
InChIKeyNCLHISOKLQSJRM-UHFFFAOYSA-N
MW804.56 g/mol
LogP6.55
Rot. Bonds10

About 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 139771823) has the molecular formula C35H22F6N4O12 and a molecular weight of 804.56 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID139771823
Molecular FormulaC35H22F6N4O12
Molecular Weight804.56 g/mol
Exact Mass804.11
IUPAC Name2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3OC)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C35H22F6N4O12/c1-54-25-13-23(44(50)51)27(56-3)11-21(25)42-29(46)17-7-5-15(9-19(17)31(42)48)33(34(36,37)38,35(39,40)41)16-6-8-18-20(10-16)32(49)43(30(18)47)22-12-28(57-4)24(45(52)53)14-26(22)55-2/h5-14H,1-4H3
InChIKeyNCLHISOKLQSJRM-UHFFFAOYSA-N
XLogP6.55
TPSA197.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539569
2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 2832096
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549
(3aS,4R,7S,7aR)-2-(2,5-dimethoxy-4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 23394973
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 983705
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
CID 162372472
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 139771823) is 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is COc1cc([N+](=O)[O-])c(OC)cc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3OC)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is NCLHISOKLQSJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F6N4O12/c1-54-25-13-23(44(50)51)27(56-3)11-21(25)42-29(46)17-7-5-15(9-19(17)31(42)48)33(34(36,37)38,35(39,40)41)16-6-8-18-20(10-16)32(49)43(30(18)47)22-12-28(57-4)24(45(52)53)14-26(22)55-2/h5-14H,1-4H3.
What are the key properties of 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 804.56 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-nitrophenyl)-5-[2-[2-(2,5-dimethoxy-4-nitrophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 139771823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).