(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione

C22H15F6NO5 — CID 59687377

IUPAC(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
SMILESC=c1cc/c(=C2/C(=O)C(=O)C(c3ccc(N(CC(F)(F)F)CC(F)(F)F)cc3O)=C2O)c(O)c1
InChIInChI=1S/C22H15F6NO5/c1-10-2-4-12(14(30)6-10)16-18(32)17(20(34)19(16)33)13-5-3-11(7-15(13)31)29(8-21(23,24)25)9-22(26,27)28/h2-7,30-32H,1,8-9H2/b16-12-
InChIKeyWNQVQAWMUAAMMX-VBKFSLOCSA-N
MW487.35 g/mol
LogP2.71
Rot. Bonds4

About (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione

(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione (PubChem CID 59687377) has the molecular formula C22H15F6NO5 and a molecular weight of 487.35 g/mol. Its IUPAC name is (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
PubChem CID59687377
Molecular FormulaC22H15F6NO5
Molecular Weight487.35 g/mol
Exact Mass487.09
IUPAC Name(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
SMILESC=c1cc/c(=C2/C(=O)C(=O)C(c3ccc(N(CC(F)(F)F)CC(F)(F)F)cc3O)=C2O)c(O)c1
InChIInChI=1S/C22H15F6NO5/c1-10-2-4-12(14(30)6-10)16-18(32)17(20(34)19(16)33)13-5-3-11(7-15(13)31)29(8-21(23,24)25)9-22(26,27)28/h2-7,30-32H,1,8-9H2/b16-12-
InChIKeyWNQVQAWMUAAMMX-VBKFSLOCSA-N
XLogP2.71
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
The IUPAC name of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione (CID 59687377) is (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione.
What is the SMILES notation for (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
The canonical SMILES for (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione is C=c1cc/c(=C2/C(=O)C(=O)C(c3ccc(N(CC(F)(F)F)CC(F)(F)F)cc3O)=C2O)c(O)c1.
What is the InChIKey of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
The InChIKey is WNQVQAWMUAAMMX-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H15F6NO5/c1-10-2-4-12(14(30)6-10)16-18(32)17(20(34)19(16)33)13-5-3-11(7-15(13)31)29(8-21(23,24)25)9-22(26,27)28/h2-7,30-32H,1,8-9H2/b16-12-.
What are the key properties of (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
(5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione has a molecular weight of 487.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 59687377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).