(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate

C40H23Cl4O4- — CID 163540142

IUPAC(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESO=C1C(/C=C2\C=C(c3ccc(Cl)cc3)OC(c3ccccc3Cl)=C2)=C([O-])/C1=C\C1C=C(c2ccc(Cl)cc2)OC(c2ccccc2Cl)=C1
InChIInChI=1S/C40H24Cl4O4/c41-27-13-9-25(10-14-27)35-19-23(21-37(47-35)29-5-1-3-7-33(29)43)17-31-39(45)32(40(31)46)18-24-20-36(26-11-15-28(42)16-12-26)48-38(22-24)30-6-2-4-8-34(30)44/h1-23,45H/p-1/b24-18+,31-17+
InChIKeyWSDSQDUDIBERGS-CVNFBEGNSA-M
MW709.43 g/mol
LogP10.49
Rot. Bonds6

About (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate

(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 163540142) has the molecular formula C40H23Cl4O4- and a molecular weight of 709.43 g/mol. Its IUPAC name is (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID163540142
Molecular FormulaC40H23Cl4O4-
Molecular Weight709.43 g/mol
Exact Mass707.04
IUPAC Name(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESO=C1C(/C=C2\C=C(c3ccc(Cl)cc3)OC(c3ccccc3Cl)=C2)=C([O-])/C1=C\C1C=C(c2ccc(Cl)cc2)OC(c2ccccc2Cl)=C1
InChIInChI=1S/C40H24Cl4O4/c41-27-13-9-25(10-14-27)35-19-23(21-37(47-35)29-5-1-3-7-33(29)43)17-31-39(45)32(40(31)46)18-24-20-36(26-11-15-28(42)16-12-26)48-38(22-24)30-6-2-4-8-34(30)44/h1-23,45H/p-1/b24-18+,31-17+
InChIKeyWSDSQDUDIBERGS-CVNFBEGNSA-M
XLogP10.49
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.43
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

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
(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149
2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140670475
(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
CID 46240253
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CID 96884905
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CID 2261689
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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate (CID 163540142) is (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate is O=C1C(/C=C2\C=C(c3ccc(Cl)cc3)OC(c3ccccc3Cl)=C2)=C([O-])/C1=C\C1C=C(c2ccc(Cl)cc2)OC(c2ccccc2Cl)=C1.
What is the InChIKey of (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is WSDSQDUDIBERGS-CVNFBEGNSA-M. The full InChI is InChI=1S/C40H24Cl4O4/c41-27-13-9-25(10-14-27)35-19-23(21-37(47-35)29-5-1-3-7-33(29)43)17-31-39(45)32(40(31)46)18-24-20-36(26-11-15-28(42)16-12-26)48-38(22-24)30-6-2-4-8-34(30)44/h1-23,45H/p-1/b24-18+,31-17+.
What are the key properties of (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate?
(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 709.43 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 163540142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).