(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

C32H44N2O6 — CID 155648526

IUPAC(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
SMILESCCCCN(CCCC)C1=CC(=O)/C(=C2\C(=O)C(c3c(O)cc(N(CCCC)CCCC)cc3O)=C2O)C(O)=C1
InChIInChI=1S/C32H44N2O6/c1-5-9-13-33(14-10-6-2)21-17-23(35)27(24(36)18-21)29-31(39)30(32(29)40)28-25(37)19-22(20-26(28)38)34(15-11-7-3)16-12-8-4/h17-20,35-37,39H,5-16H2,1-4H3/b30-28-
InChIKeyLPMLDNLDGATUGU-HYOGKJQXSA-N
MW552.71 g/mol
LogP6.46
Rot. Bonds15

About (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

(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 (PubChem CID 155648526) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155648526
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name(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
SMILESCCCCN(CCCC)C1=CC(=O)/C(=C2\C(=O)C(c3c(O)cc(N(CCCC)CCCC)cc3O)=C2O)C(O)=C1
InChIInChI=1S/C32H44N2O6/c1-5-9-13-33(14-10-6-2)21-17-23(35)27(24(36)18-21)29-31(39)30(32(29)40)28-25(37)19-22(20-26(28)38)34(15-11-7-3)16-12-8-4/h17-20,35-37,39H,5-16H2,1-4H3/b30-28-
InChIKeyLPMLDNLDGATUGU-HYOGKJQXSA-N
XLogP6.46
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.46
H-Bond Donors ≤ 54
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'}

Analyze (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 with MolForge

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Related Compounds

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
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
(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 22983425
(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
(6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one
CID 142493917
ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium
CID 173464870
5-(dioctylamino)-2-[3-[5-(N-hexadecylanilino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]pyridin-3-one
CID 137047504
(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
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
N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 136988283
N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide
CID 88862738

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN(CCCC)C1=CC(=O)/C(=C2\C(=O)C(c3c(O)cc(N(CCCC)CCCC)cc3O)=C2O)C(O)=C1.
What is the InChIKey of (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?
The InChIKey is LPMLDNLDGATUGU-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-5-9-13-33(14-10-6-2)21-17-23(35)27(24(36)18-21)29-31(39)30(32(29)40)28-25(37)19-22(20-26(28)38)34(15-11-7-3)16-12-8-4/h17-20,35-37,39H,5-16H2,1-4H3/b30-28-.
What are the key properties of (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?
(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 has a molecular weight of 552.71 g/mol, XLogP of 6.46, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155648526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).