13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C38H28Cl2F3N5O7 — CID 3313707

IUPAC13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCn4c(=O)n(-c5ccccc5)c(=O)n42)C3c2cc(OC(F)(F)F)ccc2O)cc1
InChIInChI=1S/C38H28Cl2F3N5O7/c1-54-23-10-7-20(8-11-23)37-27(33(50)47(34(37)51)44-29-13-9-21(39)17-28(29)40)19-30-25(32(37)26-18-24(12-14-31(26)49)55-38(41,42)43)15-16-45-35(52)46(36(53)48(30)45)22-5-3-2-4-6-22/h2-15,17-18,27,30,32,44,49H,16,19H2,1H3
InChIKeyOJJVIWFXMYMCLF-UHFFFAOYSA-N
MW794.57 g/mol
LogP6.34
Rot. Bonds7

About 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3313707) has the molecular formula C38H28Cl2F3N5O7 and a molecular weight of 794.57 g/mol. Its IUPAC name is 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID3313707
Molecular FormulaC38H28Cl2F3N5O7
Molecular Weight794.57 g/mol
Exact Mass793.13
IUPAC Name13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCn4c(=O)n(-c5ccccc5)c(=O)n42)C3c2cc(OC(F)(F)F)ccc2O)cc1
InChIInChI=1S/C38H28Cl2F3N5O7/c1-54-23-10-7-20(8-11-23)37-27(33(50)47(34(37)51)44-29-13-9-21(39)17-28(29)40)19-30-25(32(37)26-18-24(12-14-31(26)49)55-38(41,42)43)15-16-45-35(52)46(36(53)48(30)45)22-5-3-2-4-6-22/h2-15,17-18,27,30,32,44,49H,16,19H2,1H3
InChIKeyOJJVIWFXMYMCLF-UHFFFAOYSA-N
XLogP6.34
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.57
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-10-(2-hydroxy-5-methoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640371
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-13-(2,4-dichloroanilino)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640365
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-10-(3-fluoro-4-hydroxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640401
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640422
13-(2,4-dichloroanilino)-10-(3-hydroxy-4-methoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4069867
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654607
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654495
(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-10-(3-ethoxy-2-hydroxyphenyl)-11-(4-methoxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640355
(1R,10R,11S,15R)-10-(2-hydroxy-4-methoxyphenyl)-13-(4-methylanilino)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640131
8-(2,4-dichloroanilino)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4989514
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6654526
6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577528

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3313707) is 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCn4c(=O)n(-c5ccccc5)c(=O)n42)C3c2cc(OC(F)(F)F)ccc2O)cc1.
What is the InChIKey of 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is OJJVIWFXMYMCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F3N5O7/c1-54-23-10-7-20(8-11-23)37-27(33(50)47(34(37)51)44-29-13-9-21(39)17-28(29)40)19-30-25(32(37)26-18-24(12-14-31(26)49)55-38(41,42)43)15-16-45-35(52)46(36(53)48(30)45)22-5-3-2-4-6-22/h2-15,17-18,27,30,32,44,49H,16,19H2,1H3.
What are the key properties of 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 794.57 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 3313707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).