2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate

C39H40O6 — CID 59817225

IUPAC2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
SMILESCOc1ccccc1C1=CC(=CC2=C([O-])C(=C(C)c3cc(-c4ccccc4OC)[o+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)O1
InChIInChI=1S/C39H40O6/c1-23(25-21-32(45-34(22-25)39(5,6)7)27-15-11-13-17-30(27)43-9)35-36(40)28(37(35)41)18-24-19-31(44-33(20-24)38(2,3)4)26-14-10-12-16-29(26)42-8/h10-22H,1-9H3
InChIKeyRSRWUQQDEWNPCI-UHFFFAOYSA-N
MW604.74 g/mol
LogP8.44
Rot. Bonds6

About 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate

2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate (PubChem CID 59817225) has the molecular formula C39H40O6 and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
PubChem CID59817225
Molecular FormulaC39H40O6
Molecular Weight604.74 g/mol
Exact Mass604.28
IUPAC Name2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
SMILESCOc1ccccc1C1=CC(=CC2=C([O-])C(=C(C)c3cc(-c4ccccc4OC)[o+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)O1
InChIInChI=1S/C39H40O6/c1-23(25-21-32(45-34(22-25)39(5,6)7)27-15-11-13-17-30(27)43-9)35-36(40)28(37(35)41)18-24-19-31(44-33(20-24)38(2,3)4)26-14-10-12-16-29(26)42-8/h10-22H,1-9H3
InChIKeyRSRWUQQDEWNPCI-UHFFFAOYSA-N
XLogP8.44
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-[(1E)-1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
CID 152776472
2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
CID 58741800
2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
CID 162246843
2-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-4-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58725832
(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
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 5292990
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 6924900
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-tert-butyl-6-[4-(dimethylamino)phenyl]pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 58741782
5-(2-methoxyphenyl)furan-3-one
CID 12924090
4-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 6618949
5-(2-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 4067971

Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate (CID 59817225) is 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate is COc1ccccc1C1=CC(=CC2=C([O-])C(=C(C)c3cc(-c4ccccc4OC)[o+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)O1.
What is the InChIKey of 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
The InChIKey is RSRWUQQDEWNPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O6/c1-23(25-21-32(45-34(22-25)39(5,6)7)27-15-11-13-17-30(27)43-9)35-36(40)28(37(35)41)18-24-19-31(44-33(20-24)38(2,3)4)26-14-10-12-16-29(26)42-8/h10-22H,1-9H3.
What are the key properties of 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate?
2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate has a molecular weight of 604.74 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59817225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).