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

C48H60N2O4 — CID 155760792

IUPAC(6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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(C)cc4C)cc3O)=C2O)C=C1)c1ccc(C)cc1C
InChIInChI=1S/C48H60N2O4/c1-9-13-15-35(11-3)29-49(41-23-17-31(5)25-33(41)7)37-19-21-39(43(51)27-37)45-47(53)46(48(45)54)40-22-20-38(28-44(40)52)50(30-36(12-4)16-14-10-2)42-24-18-32(6)26-34(42)8/h17-28,35-36,51,53H,9-16,29-30H2,1-8H3/b46-40-
InChIKeyKLYOMUXLOOJJDN-QZWQKAIQSA-N
MW729.02 g/mol
LogP11.87
Rot. Bonds17

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

(6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 155760792) has the molecular formula C48H60N2O4 and a molecular weight of 729.02 g/mol. Its IUPAC name is (6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
PubChem CID155760792
Molecular FormulaC48H60N2O4
Molecular Weight729.02 g/mol
Exact Mass728.46
IUPAC Name(6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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(C)cc4C)cc3O)=C2O)C=C1)c1ccc(C)cc1C
InChIInChI=1S/C48H60N2O4/c1-9-13-15-35(11-3)29-49(41-23-17-31(5)25-33(41)7)37-19-21-39(43(51)27-37)45-47(53)46(48(45)54)40-22-20-38(28-44(40)52)50(30-36(12-4)16-14-10-2)42-24-18-32(6)26-34(42)8/h17-28,35-36,51,53H,9-16,29-30H2,1-8H3/b46-40-
InChIKeyKLYOMUXLOOJJDN-QZWQKAIQSA-N
XLogP11.87
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 511.87
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-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 129085988
3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 74009653
(5E)-3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 59909142
4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
CID 147355520
(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 6193928
(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028
(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 177401248
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
CID 173464858
methyl 3-[4-[(3E)-3-[4-[bis(3-methoxy-3-oxopropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 71732715
[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 140934740
[(4E)-4-[3-[4-[4-butyl-N-(2-ethylhexyl)anilino]-2-(cyclopentanecarbonylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(cyclopentanecarbonylamino)cyclohexa-2,5-dien-1-ylidene]-(4-butylphenyl)-(2-ethylhexyl)azanium
CID 170528925
[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 157290007

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (CID 155760792) is (6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-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(C)cc4C)cc3O)=C2O)C=C1)c1ccc(C)cc1C.
What is the InChIKey of (6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is KLYOMUXLOOJJDN-QZWQKAIQSA-N. The full InChI is InChI=1S/C48H60N2O4/c1-9-13-15-35(11-3)29-49(41-23-17-31(5)25-33(41)7)37-19-21-39(43(51)27-37)45-47(53)46(48(45)54)40-22-20-38(28-44(40)52)50(30-36(12-4)16-14-10-2)42-24-18-32(6)26-34(42)8/h17-28,35-36,51,53H,9-16,29-30H2,1-8H3/b46-40-.
What are the key properties of (6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
(6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 729.02 g/mol, XLogP of 11.87, 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-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155760792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).