3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

C44H48F4N2O4 — CID 157489933

IUPAC3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
SMILESCCCCC(CC)CN(C1=CC(=O)C(=C2C(=O)C(c3ccc(N(CC(CC)CCCC)c4cc(F)ccc4F)cc3O)=C2O)C=C1)c1cc(F)ccc1F
InChIInChI=1S/C44H48F4N2O4/c1-5-9-11-27(7-3)25-49(37-21-29(45)13-19-35(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)38-22-30(46)14-20-36(38)48/h13-24,27-28,51,53H,5-12,25-26H2,1-4H3
InChIKeyAHJMJAJQSWCNDI-UHFFFAOYSA-N
MW744.87 g/mol
LogP11.20
Rot. Bonds17

About 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 157489933) has the molecular formula C44H48F4N2O4 and a molecular weight of 744.87 g/mol. Its IUPAC name is 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
PubChem CID157489933
Molecular FormulaC44H48F4N2O4
Molecular Weight744.87 g/mol
Exact Mass744.36
IUPAC Name3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
SMILESCCCCC(CC)CN(C1=CC(=O)C(=C2C(=O)C(c3ccc(N(CC(CC)CCCC)c4cc(F)ccc4F)cc3O)=C2O)C=C1)c1cc(F)ccc1F
InChIInChI=1S/C44H48F4N2O4/c1-5-9-11-27(7-3)25-49(37-21-29(45)13-19-35(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)38-22-30(46)14-20-36(38)48/h13-24,27-28,51,53H,5-12,25-26H2,1-4H3
InChIKeyAHJMJAJQSWCNDI-UHFFFAOYSA-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 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

1,3-bis(4-(diethylamino)-2-hydroxyphenyl)-2,4-dihydroxy-cyclobutenediylium bis(inner salt)
CID 6193928
1,3-bis(4-(dimethylamino)-2-hydroxyphenyl)-2,4-dihydroxycyclobutenediylium dihydroxide, bis(inner salt)
CID 16212755
Tetrabutyl squarate
CID 129416
2,4-Bis(4-(dimethylamino)-2-hydroxyphenyl)cyclobutane-1,3-dione
CID 4241718
(6Z)-3-(dimethylamino)-6-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 13878806
2,4-Bis[4-(diethylamino)-2-hydroxyphenyl]squaraine
CID 4702037
(5Z)-2-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dioxocyclopenten-1-olate
CID 59687376
(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
(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
6-Fluoro-1-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]quinolin-4-one
CID 87101572
1-[2-Fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-5-hydroxyquinolin-4-one
CID 87102054
2-(4-Fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal
CID 87667708

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (CID 157489933) is 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-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(=C2C(=O)C(c3ccc(N(CC(CC)CCCC)c4cc(F)ccc4F)cc3O)=C2O)C=C1)c1cc(F)ccc1F.
What is the InChIKey of 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is AHJMJAJQSWCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F4N2O4/c1-5-9-11-27(7-3)25-49(37-21-29(45)13-19-35(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)38-22-30(46)14-20-36(38)48/h13-24,27-28,51,53H,5-12,25-26H2,1-4H3.
What are the key properties of 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-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 3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157489933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).