4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

C48H56Cl3O6+ — CID 163426966

IUPAC4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCc1cc(-c2cc(C=C3C(=O)C(/C=C4/C=C(c5ccc(Cl)c(Cl)c5)OC(C(C)(C)COCCC(C)C)=C4)=C3O)cc(C(C)(C)COCCC(C)C)[o+]2)ccc1Cl
InChIInChI=1S/C48H55Cl3O6/c1-10-33-25-34(11-13-38(33)49)41-21-31(23-43(56-41)47(6,7)27-54-17-15-29(2)3)19-36-45(52)37(46(36)53)20-32-22-42(35-12-14-39(50)40(51)26-35)57-44(24-32)48(8,9)28-55-18-16-30(4)5/h11-14,19-26,29-30H,10,15-18,27-28H2,1-9H3/p+1
InChIKeyANJBLCGZOMTHLO-UHFFFAOYSA-O
MW835.33 g/mol
LogP13.84
Rot. Bonds17

About 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 163426966) has the molecular formula C48H56Cl3O6+ and a molecular weight of 835.33 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID163426966
Molecular FormulaC48H56Cl3O6+
Molecular Weight835.33 g/mol
Exact Mass833.31
IUPAC Name4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCc1cc(-c2cc(C=C3C(=O)C(/C=C4/C=C(c5ccc(Cl)c(Cl)c5)OC(C(C)(C)COCCC(C)C)=C4)=C3O)cc(C(C)(C)COCCC(C)C)[o+]2)ccc1Cl
InChIInChI=1S/C48H55Cl3O6/c1-10-33-25-34(11-13-38(33)49)41-21-31(23-43(56-41)47(6,7)27-54-17-15-29(2)3)19-36-45(52)37(46(36)53)20-32-22-42(35-12-14-39(50)40(51)26-35)57-44(24-32)48(8,9)28-55-18-16-30(4)5/h11-14,19-26,29-30H,10,15-18,27-28H2,1-9H3/p+1
InChIKeyANJBLCGZOMTHLO-UHFFFAOYSA-O
XLogP13.84
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.33
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyran-4-ylidene]methyl]-4-[[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 177404398
2-[[2-tert-butyl-6-(3,4-dibromophenyl)pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58741832
4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58741846
2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 91211315
4-hydroxy-3-[(E)-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyran-4-ylidene]methyl]-7-[2-[2-methyl-1-(2-methylpropoxy)propan-2-yl]-6-phenylpyrylium-4-yl]bicyclo[4.1.0]hept-2-en-2-olate
CID 163601724
2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 91468074
(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate
CID 139245126
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866
2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 58725899
2-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 90700699
2-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2-(2,2-dimethylpropyl)-6-(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 140765598
1-(4-chloro-3-ethylphenoxy)-2,3-dimethylbutan-2-ol
CID 114496029

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (CID 163426966) is 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is CCc1cc(-c2cc(C=C3C(=O)C(/C=C4/C=C(c5ccc(Cl)c(Cl)c5)OC(C(C)(C)COCCC(C)C)=C4)=C3O)cc(C(C)(C)COCCC(C)C)[o+]2)ccc1Cl.
What is the InChIKey of 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is ANJBLCGZOMTHLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H55Cl3O6/c1-10-33-25-34(11-13-38(33)49)41-21-31(23-43(56-41)47(6,7)27-54-17-15-29(2)3)19-36-45(52)37(46(36)53)20-32-22-42(35-12-14-39(50)40(51)26-35)57-44(24-32)48(8,9)28-55-18-16-30(4)5/h11-14,19-26,29-30H,10,15-18,27-28H2,1-9H3/p+1.
What are the key properties of 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 835.33 g/mol, XLogP of 13.84, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 163426966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).