[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate

C56H31F6N3O8 — CID 169045672

IUPAC[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate
SMILESCNc1ccc(-c2ccc(N3C(=O)c4cc5cc6ccc(C(=O)Oc7ccc(OC(=O)c8ccc9cc%10cc%11c(cc%10cc9c8)C(=O)N(C)C%11=O)cc7)cc6cc5cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C56H31F6N3O8/c1-63-37-7-13-41(47(25-37)55(57,58)59)42-14-8-38(26-48(42)56(60,61)62)65-51(68)45-23-34-16-28-4-6-30(18-32(28)20-36(34)24-46(45)52(65)69)54(71)73-40-11-9-39(10-12-40)72-53(70)29-5-3-27-15-33-21-43-44(50(67)64(2)49(43)66)22-35(33)19-31(27)17-29/h3-26,63H,1-2H3
InChIKeySTXZXROVDUSDEV-UHFFFAOYSA-N
MW987.86 g/mol
LogP12.51
Rot. Bonds7

About [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate

[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate (PubChem CID 169045672) has the molecular formula C56H31F6N3O8 and a molecular weight of 987.86 g/mol. Its IUPAC name is [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate
PubChem CID169045672
Molecular FormulaC56H31F6N3O8
Molecular Weight987.86 g/mol
Exact Mass987.20
IUPAC Name[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate
SMILESCNc1ccc(-c2ccc(N3C(=O)c4cc5cc6ccc(C(=O)Oc7ccc(OC(=O)c8ccc9cc%10cc%11c(cc%10cc9c8)C(=O)N(C)C%11=O)cc7)cc6cc5cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C56H31F6N3O8/c1-63-37-7-13-41(47(25-37)55(57,58)59)42-14-8-38(26-48(42)56(60,61)62)65-51(68)45-23-34-16-28-4-6-30(18-32(28)20-36(34)24-46(45)52(65)69)54(71)73-40-11-9-39(10-12-40)72-53(70)29-5-3-27-15-33-21-43-44(50(67)64(2)49(43)66)22-35(33)19-31(27)17-29/h3-26,63H,1-2H3
InChIKeySTXZXROVDUSDEV-UHFFFAOYSA-N
XLogP12.51
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.86
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate with MolForge

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Related Compounds

[4-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]benzoyl]oxyphenyl] 4-methylbenzoate
CID 163749300
4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate
CID 163441929
6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid
CID 169045671
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 166848649
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159247499
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
2-methyl-5-[4-[2-[4-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 147801534
[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 176621293

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate?
The IUPAC name of [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate (CID 169045672) is [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate.
What is the SMILES notation for [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate?
The canonical SMILES for [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate is CNc1ccc(-c2ccc(N3C(=O)c4cc5cc6ccc(C(=O)Oc7ccc(OC(=O)c8ccc9cc%10cc%11c(cc%10cc9c8)C(=O)N(C)C%11=O)cc7)cc6cc5cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate?
The InChIKey is STXZXROVDUSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31F6N3O8/c1-63-37-7-13-41(47(25-37)55(57,58)59)42-14-8-38(26-48(42)56(60,61)62)65-51(68)45-23-34-16-28-4-6-30(18-32(28)20-36(34)24-46(45)52(65)69)54(71)73-40-11-9-39(10-12-40)72-53(70)29-5-3-27-15-33-21-43-44(50(67)64(2)49(43)66)22-35(33)19-31(27)17-29/h3-26,63H,1-2H3.
What are the key properties of [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate?
[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate has a molecular weight of 987.86 g/mol, XLogP of 12.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate is sourced from PubChem (CID 169045672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).