3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C38H24F6N4O6 — CID 135408911

IUPAC3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(O)=C(/C(=N/CC/N=C(/C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)c2ccccc2)c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H24F6N4O6/c39-37(40,41)23-11-15-25(16-12-23)47-33(51)27(31(49)35(47)53)29(21-7-3-1-4-8-21)45-19-20-46-30(22-9-5-2-6-10-22)28-32(50)36(54)48(34(28)52)26-17-13-24(14-18-26)38(42,43)44/h1-18,49-50H,19-20H2/b45-29+,46-30+
InChIKeyPCGNBZSYLWASQP-PGZMIIDGSA-N
MW746.62 g/mol
LogP6.77
Rot. Bonds9

About 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 135408911) has the molecular formula C38H24F6N4O6 and a molecular weight of 746.62 g/mol. Its IUPAC name is 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID135408911
Molecular FormulaC38H24F6N4O6
Molecular Weight746.62 g/mol
Exact Mass746.16
IUPAC Name3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(O)=C(/C(=N/CC/N=C(/C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)c2ccccc2)c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H24F6N4O6/c39-37(40,41)23-11-15-25(16-12-23)47-33(51)27(31(49)35(47)53)29(21-7-3-1-4-8-21)45-19-20-46-30(22-9-5-2-6-10-22)28-32(50)36(54)48(34(28)52)26-17-13-24(14-18-26)38(42,43)44/h1-18,49-50H,19-20H2/b45-29+,46-30+
InChIKeyPCGNBZSYLWASQP-PGZMIIDGSA-N
XLogP6.77
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.62
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione with MolForge

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Related Compounds

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3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 135408911) is 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(O)=C(/C(=N/CC/N=C(/C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)c2ccccc2)c2ccccc2)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is PCGNBZSYLWASQP-PGZMIIDGSA-N. The full InChI is InChI=1S/C38H24F6N4O6/c39-37(40,41)23-11-15-25(16-12-23)47-33(51)27(31(49)35(47)53)29(21-7-3-1-4-8-21)45-19-20-46-30(22-9-5-2-6-10-22)28-32(50)36(54)48(34(28)52)26-17-13-24(14-18-26)38(42,43)44/h1-18,49-50H,19-20H2/b45-29+,46-30+.
What are the key properties of 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 746.62 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[N-[2-[[[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 135408911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).