4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one

C32H46N2O6 — CID 100978321

IUPAC4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCN(CCCC)c1cc(O)c(C2=C(O)C(=C3C(O)=CC(N(CCCC)CCCC)C=C3O)C2=O)c(O)c1
InChIInChI=1S/C32H46N2O6/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/h17-21,35-39H,5-16H2,1-4H3/b29-27-
InChIKeyOYTNRBURXLPACG-OHYPFYFLSA-N
MW554.73 g/mol
LogP6.82
Rot. Bonds15

About 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one

4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 100978321) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID100978321
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Name4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCN(CCCC)c1cc(O)c(C2=C(O)C(=C3C(O)=CC(N(CCCC)CCCC)C=C3O)C2=O)c(O)c1
InChIInChI=1S/C32H46N2O6/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/h17-21,35-39H,5-16H2,1-4H3/b29-27-
InChIKeyOYTNRBURXLPACG-OHYPFYFLSA-N
XLogP6.82
TPSA124.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 56.82
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 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) is 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one is CCCCN(CCCC)c1cc(O)c(C2=C(O)C(=C3C(O)=CC(N(CCCC)CCCC)C=C3O)C2=O)c(O)c1.
What is the InChIKey of 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is OYTNRBURXLPACG-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H46N2O6/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/h17-21,35-39H,5-16H2,1-4H3/b29-27-.
What are the key properties of 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one?
4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 554.73 g/mol, XLogP of 6.82, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dibutylamino)-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[4-(dibutylamino)-2,6-dihydroxyphenyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 100978321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).