(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

C25H16F12N2O5 — CID 59760446

IUPAC(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESO=C1C(=O)/C(=C2/C=CC(N(CC(F)(F)F)CC(F)(F)F)=CC2=O)C(O)=C1c1ccc(N(CC(F)(F)F)CC(F)(F)F)cc1O
InChIInChI=1S/C25H16F12N2O5/c26-22(27,28)7-38(8-23(29,30)31)11-1-3-13(15(40)5-11)17-19(42)18(21(44)20(17)43)14-4-2-12(6-16(14)41)39(9-24(32,33)34)10-25(35,36)37/h1-6,40,42H,7-10H2/b18-14-
InChIKeyFYQBOBBFGNQTGL-JXAWBTAJSA-N
MW652.39 g/mol
LogP5.49
Rot. Bonds7

About (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 59760446) has the molecular formula C25H16F12N2O5 and a molecular weight of 652.39 g/mol. Its IUPAC name is (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
PubChem CID59760446
Molecular FormulaC25H16F12N2O5
Molecular Weight652.39 g/mol
Exact Mass652.09
IUPAC Name(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESO=C1C(=O)/C(=C2/C=CC(N(CC(F)(F)F)CC(F)(F)F)=CC2=O)C(O)=C1c1ccc(N(CC(F)(F)F)CC(F)(F)F)cc1O
InChIInChI=1S/C25H16F12N2O5/c26-22(27,28)7-38(8-23(29,30)31)11-1-3-13(15(40)5-11)17-19(42)18(21(44)20(17)43)14-4-2-12(6-16(14)41)39(9-24(32,33)34)10-25(35,36)37/h1-6,40,42H,7-10H2/b18-14-
InChIKeyFYQBOBBFGNQTGL-JXAWBTAJSA-N
XLogP5.49
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.39
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The IUPAC name of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione (CID 59760446) is (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.
What is the SMILES notation for (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The canonical SMILES for (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione is O=C1C(=O)/C(=C2/C=CC(N(CC(F)(F)F)CC(F)(F)F)=CC2=O)C(O)=C1c1ccc(N(CC(F)(F)F)CC(F)(F)F)cc1O.
What is the InChIKey of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The InChIKey is FYQBOBBFGNQTGL-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H16F12N2O5/c26-22(27,28)7-38(8-23(29,30)31)11-1-3-13(15(40)5-11)17-19(42)18(21(44)20(17)43)14-4-2-12(6-16(14)41)39(9-24(32,33)34)10-25(35,36)37/h1-6,40,42H,7-10H2/b18-14-.
What are the key properties of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 652.39 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,2,2-trifluoroethyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 59760446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).