(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

C44H48F4N2O4 — CID 155760790

IUPAC(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
SMILESCCCCC(CC)CN(C1=CC(=O)/C(=C2\C(=O)C(c3ccc(N(CC(CC)CCCC)c4ccc(F)cc4F)cc3O)=C2O)C=C1)c1ccc(F)cc1F
InChIInChI=1S/C44H48F4N2O4/c1-5-9-11-27(7-3)25-49(37-19-13-29(45)21-35(37)47)31-15-17-33(39(51)23-31)41-43(53)42(44(41)54)34-18-16-32(24-40(34)52)50(26-28(8-4)12-10-6-2)38-20-14-30(46)22-36(38)48/h13-24,27-28,51,53H,5-12,25-26H2,1-4H3/b42-34-
InChIKeyBCTUOSKGLCRIEY-OEXHGEGMSA-N
MW744.87 g/mol
LogP11.20
Rot. Bonds17

About (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 155760790) has the molecular formula C44H48F4N2O4 and a molecular weight of 744.87 g/mol. Its IUPAC name is (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
PubChem CID155760790
Molecular FormulaC44H48F4N2O4
Molecular Weight744.87 g/mol
Exact Mass744.36
IUPAC Name(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
SMILESCCCCC(CC)CN(C1=CC(=O)/C(=C2\C(=O)C(c3ccc(N(CC(CC)CCCC)c4ccc(F)cc4F)cc3O)=C2O)C=C1)c1ccc(F)cc1F
InChIInChI=1S/C44H48F4N2O4/c1-5-9-11-27(7-3)25-49(37-19-13-29(45)21-35(37)47)31-15-17-33(39(51)23-31)41-43(53)42(44(41)54)34-18-16-32(24-40(34)52)50(26-28(8-4)12-10-6-2)38-20-14-30(46)22-36(38)48/h13-24,27-28,51,53H,5-12,25-26H2,1-4H3/b42-34-
InChIKeyBCTUOSKGLCRIEY-OEXHGEGMSA-N
XLogP11.20
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (CID 155760790) is (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is CCCCC(CC)CN(C1=CC(=O)/C(=C2\C(=O)C(c3ccc(N(CC(CC)CCCC)c4ccc(F)cc4F)cc3O)=C2O)C=C1)c1ccc(F)cc1F.
What is the InChIKey of (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is BCTUOSKGLCRIEY-OEXHGEGMSA-N. The full InChI is InChI=1S/C44H48F4N2O4/c1-5-9-11-27(7-3)25-49(37-19-13-29(45)21-35(37)47)31-15-17-33(39(51)23-31)41-43(53)42(44(41)54)34-18-16-32(24-40(34)52)50(26-28(8-4)12-10-6-2)38-20-14-30(46)22-36(38)48/h13-24,27-28,51,53H,5-12,25-26H2,1-4H3/b42-34-.
What are the key properties of (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 744.87 g/mol, XLogP of 11.20, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155760790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).