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

C44H68N2O6 — CID 158568802

IUPAC3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one
SMILESCCCCC(CC)COC1=CC(N(CCC)CCC)=CC(=O)C1=C1C(=O)C(c2c(O)cc(N(CCC)CCC)cc2OCC(CC)CCCC)=C1O
InChIInChI=1S/C44H68N2O6/c1-9-17-19-31(15-7)29-51-37-27-33(45(21-11-3)22-12-4)25-35(47)39(37)41-43(49)42(44(41)50)40-36(48)26-34(46(23-13-5)24-14-6)28-38(40)52-30-32(16-8)20-18-10-2/h25-28,31-32,47,49H,9-24,29-30H2,1-8H3
InChIKeyGIOFNRLFMPLNDT-UHFFFAOYSA-N
MW721.04 g/mol
LogP10.47
Rot. Bonds25

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

3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one (PubChem CID 158568802) has the molecular formula C44H68N2O6 and a molecular weight of 721.04 g/mol. Its IUPAC name is 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one
PubChem CID158568802
Molecular FormulaC44H68N2O6
Molecular Weight721.04 g/mol
Exact Mass720.51
IUPAC Name3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one
SMILESCCCCC(CC)COC1=CC(N(CCC)CCC)=CC(=O)C1=C1C(=O)C(c2c(O)cc(N(CCC)CCC)cc2OCC(CC)CCCC)=C1O
InChIInChI=1S/C44H68N2O6/c1-9-17-19-31(15-7)29-51-37-27-33(45(21-11-3)22-12-4)25-35(47)39(37)41-43(49)42(44(41)50)40-36(48)26-34(46(23-13-5)24-14-6)28-38(40)52-30-32(16-8)20-18-10-2/h25-28,31-32,47,49H,9-24,29-30H2,1-8H3
InChIKeyGIOFNRLFMPLNDT-UHFFFAOYSA-N
XLogP10.47
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.04
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-hydroxycyclohexa-2,4-dien-1-one
CID 155648526
dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 146301706
4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one
CID 100978321
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium
CID 21307410
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
N-[3-[5-[(3Z)-3-[1-(3-acetamidophenyl)-2-hydroxy-4,6-dioxopyrimidin-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]phenyl]acetamide;2-[6-tert-butyl-2-[4-(octylsulfonylamino)phenyl]-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]-4-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylamino)-2-phenylcyclopenta-2,4-dien-1-ylidene]-3-oxocyclobuten-1-olate;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[3-[3-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-4-(2,2-dimethylbutanoylimino)-2-propan-2-ylcyclopent-2-en-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(2,2-dimethylbutanoylamino)-4-propan-2-yl-1H-pyrrole-3-carboxylate;3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one
CID 167687892
(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
N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine
CID 163389061
[4-(2-ethylhexoxy)-2,6-dimethyl-3-pyridinyl]methanamine
CID 81050477
(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
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one (CID 158568802) is 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one is CCCCC(CC)COC1=CC(N(CCC)CCC)=CC(=O)C1=C1C(=O)C(c2c(O)cc(N(CCC)CCC)cc2OCC(CC)CCCC)=C1O.
What is the InChIKey of 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one?
The InChIKey is GIOFNRLFMPLNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O6/c1-9-17-19-31(15-7)29-51-37-27-33(45(21-11-3)22-12-4)25-35(47)39(37)41-43(49)42(44(41)50)40-36(48)26-34(46(23-13-5)24-14-6)28-38(40)52-30-32(16-8)20-18-10-2/h25-28,31-32,47,49H,9-24,29-30H2,1-8H3.
What are the key properties of 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one?
3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one has a molecular weight of 721.04 g/mol, XLogP of 10.47, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)-6-[3-[4-(dipropylamino)-2-(2-ethylhexoxy)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-(2-ethylhexoxy)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 158568802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).