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

C44H48F4N2O4 — CID 155760793

IUPAC(6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-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)c4c(F)cccc4F)cc3O)=C2O)C=C1)c1c(F)cccc1F
InChIInChI=1S/C44H48F4N2O4/c1-5-9-13-27(7-3)25-49(41-33(45)15-11-16-34(41)46)29-19-21-31(37(51)23-29)39-43(53)40(44(39)54)32-22-20-30(24-38(32)52)50(26-28(8-4)14-10-6-2)42-35(47)17-12-18-36(42)48/h11-12,15-24,27-28,51,53H,5-10,13-14,25-26H2,1-4H3/b40-32+
InChIKeyUUUGALFYOBOKQE-GGPBTZDJSA-N
MW744.87 g/mol
LogP11.20
Rot. Bonds17

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

(6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 155760793) has the molecular formula C44H48F4N2O4 and a molecular weight of 744.87 g/mol. Its IUPAC name is (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
PubChem CID155760793
Molecular FormulaC44H48F4N2O4
Molecular Weight744.87 g/mol
Exact Mass744.36
IUPAC Name(6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-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)c4c(F)cccc4F)cc3O)=C2O)C=C1)c1c(F)cccc1F
InChIInChI=1S/C44H48F4N2O4/c1-5-9-13-27(7-3)25-49(41-33(45)15-11-16-34(41)46)29-19-21-31(37(51)23-29)39-43(53)40(44(39)54)32-22-20-30(24-38(32)52)50(26-28(8-4)14-10-6-2)42-35(47)17-12-18-36(42)48/h11-12,15-24,27-28,51,53H,5-10,13-14,25-26H2,1-4H3/b40-32+
InChIKeyUUUGALFYOBOKQE-GGPBTZDJSA-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 (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (CID 155760793) is (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-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)c4c(F)cccc4F)cc3O)=C2O)C=C1)c1c(F)cccc1F.
What is the InChIKey of (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is UUUGALFYOBOKQE-GGPBTZDJSA-N. The full InChI is InChI=1S/C44H48F4N2O4/c1-5-9-13-27(7-3)25-49(41-33(45)15-11-16-34(41)46)29-19-21-31(37(51)23-29)39-43(53)40(44(39)54)32-22-20-30(24-38(32)52)50(26-28(8-4)14-10-6-2)42-35(47)17-12-18-36(42)48/h11-12,15-24,27-28,51,53H,5-10,13-14,25-26H2,1-4H3/b40-32+.
What are the key properties of (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
(6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-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 (6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155760793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).