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

C24H28N2O4 — CID 6193928

IUPAC(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
SMILESCCN(CC)C1=CC(=O)/C(=C2\C(=O)C(c3ccc(N(CC)CC)cc3O)=C2O)C=C1
InChIInChI=1S/C24H28N2O4/c1-5-25(6-2)15-9-11-17(19(27)13-15)21-23(29)22(24(21)30)18-12-10-16(14-20(18)28)26(7-3)8-4/h9-14,27,29H,5-8H2,1-4H3/b22-18-
InChIKeyODWFNEITXILTAS-PYCFMQQDSA-N
MW408.50 g/mol
LogP3.75
Rot. Bonds7

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

(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 6193928) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
PubChem CID6193928
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
SMILESCCN(CC)C1=CC(=O)/C(=C2\C(=O)C(c3ccc(N(CC)CC)cc3O)=C2O)C=C1
InChIInChI=1S/C24H28N2O4/c1-5-25(6-2)15-9-11-17(19(27)13-15)21-23(29)22(24(21)30)18-12-10-16(14-20(18)28)26(7-3)8-4/h9-14,27,29H,5-8H2,1-4H3/b22-18-
InChIKeyODWFNEITXILTAS-PYCFMQQDSA-N
XLogP3.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595565
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
(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
(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
3-(diethylamino)-6-[4-(diethylamino)-2-hydroxyphenyl]iminocyclohexa-2,4-dien-1-one
CID 100989983
[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
CID 101421200
ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
CID 78001449
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
CID 11669733
(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
CID 118421960
2-[[(3Z)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 59288291

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (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) is (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is CCN(CC)C1=CC(=O)/C(=C2\C(=O)C(c3ccc(N(CC)CC)cc3O)=C2O)C=C1.
What is the InChIKey of (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is ODWFNEITXILTAS-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-25(6-2)15-9-11-17(19(27)13-15)21-23(29)22(24(21)30)18-12-10-16(14-20(18)28)26(7-3)8-4/h9-14,27,29H,5-8H2,1-4H3/b22-18-.
What are the key properties of (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?
(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 408.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 6193928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).