2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one

C28H38N2O4 — CID 173335537

IUPAC2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=C3C=CC(N(CC)CC)C=C3O)C2=O)cc1O
InChIInChI=1S/C28H38N2O4/c1-5-9-15-30(16-10-6-2)22-14-11-19(17-24(22)32)25-27(33)26(28(25)34)21-13-12-20(18-23(21)31)29(7-3)8-4/h11-14,17-18,20,31-33H,5-10,15-16H2,1-4H3
InChIKeySPLWHKFBJZXWJA-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.67
Rot. Bonds11

About 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one

2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 173335537) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID173335537
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=C3C=CC(N(CC)CC)C=C3O)C2=O)cc1O
InChIInChI=1S/C28H38N2O4/c1-5-9-15-30(16-10-6-2)22-14-11-19(17-24(22)32)25-27(33)26(28(25)34)21-13-12-20(18-23(21)31)29(7-3)8-4/h11-14,17-18,20,31-33H,5-10,15-16H2,1-4H3
InChIKeySPLWHKFBJZXWJA-UHFFFAOYSA-N
XLogP5.67
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.67
H-Bond Donors ≤ 53
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

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
(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
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
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
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
CID 102139432
2-(dioctadecylamino)phenol
CID 67178725
butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
CID 158041117
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-(dibutylamino)benzamide
CID 43448369
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]-methylazanium
CID 134940015
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one (CID 173335537) is 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one is CCCCN(CCCC)c1ccc(C2=C(O)C(=C3C=CC(N(CC)CC)C=C3O)C2=O)cc1O.
What is the InChIKey of 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is SPLWHKFBJZXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-5-9-15-30(16-10-6-2)22-14-11-19(17-24(22)32)25-27(33)26(28(25)34)21-13-12-20(18-23(21)31)29(7-3)8-4/h11-14,17-18,20,31-33H,5-10,15-16H2,1-4H3.
What are the key properties of 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one?
2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 466.62 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)-3-hydroxyphenyl]-4-[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 173335537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).