(3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one

C121H108Br2Cl4N4O18 — CID 159574365

IUPAC(3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one
SMILESCOc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(C)c1C.COc1cccc(C)c1/C=C1\CCC/C(=C\c2c(OC)cccc2OC)C1=O.O=C1/C(=C/c2ccc(Br)cc2)COC/C1=C\c1ccc(Br)cc1.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1.O=C1/C(=C/c2ccccn2)COC/C1=C\c1ccccn1.O=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1
InChIInChI=1S/C25H28O6.C24H26O4.C19H14Br2O2.C19H12Cl4O2.2C17H14N2O2/c1-15-7-17(10-21(27-3)16(15)2)8-19-13-31-14-20(24(19)26)9-18-11-22(28-4)25(30-6)23(12-18)29-5;1-16-8-5-11-21(26-2)19(16)14-17-9-6-10-18(24(17)25)15-20-22(27-3)12-7-13-23(20)28-4;20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14;20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12;20-17-15(7-13-3-1-5-18-9-13)11-21-12-16(17)8-14-4-2-6-19-10-14;20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h7-12H,13-14H2,1-6H3;5,7-8,11-15H,6,9-10H2,1-4H3;1-10H,11-12H2;1-8H,9-10H2;2*1-10H,11-12H2/b19-8+,20-9+;17-14+,18-15+;15-9+,16-10+;13-5+,14-6+;15-7+,16-8+;13-9+,14-10+
InChIKeyMIFFWBGIOOUVMM-QXSMSIAHSA-N
MW2207.82 g/mol
LogP26.38
Rot. Bonds19

About (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one

(3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one (PubChem CID 159574365) has the molecular formula C121H108Br2Cl4N4O18 and a molecular weight of 2207.82 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one
PubChem CID159574365
Molecular FormulaC121H108Br2Cl4N4O18
Molecular Weight2207.82 g/mol
Exact Mass2202.48
IUPAC Name(3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one
SMILESCOc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(C)c1C.COc1cccc(C)c1/C=C1\CCC/C(=C\c2c(OC)cccc2OC)C1=O.O=C1/C(=C/c2ccc(Br)cc2)COC/C1=C\c1ccc(Br)cc1.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1.O=C1/C(=C/c2ccccn2)COC/C1=C\c1ccccn1.O=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1
InChIInChI=1S/C25H28O6.C24H26O4.C19H14Br2O2.C19H12Cl4O2.2C17H14N2O2/c1-15-7-17(10-21(27-3)16(15)2)8-19-13-31-14-20(24(19)26)9-18-11-22(28-4)25(30-6)23(12-18)29-5;1-16-8-5-11-21(26-2)19(16)14-17-9-6-10-18(24(17)25)15-20-22(27-3)12-7-13-23(20)28-4;20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14;20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12;20-17-15(7-13-3-1-5-18-9-13)11-21-12-16(17)8-14-4-2-6-19-10-14;20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h7-12H,13-14H2,1-6H3;5,7-8,11-15H,6,9-10H2,1-4H3;1-10H,11-12H2;1-8H,9-10H2;2*1-10H,11-12H2/b19-8+,20-9+;17-14+,18-15+;15-9+,16-10+;13-5+,14-6+;15-7+,16-8+;13-9+,14-10+
InChIKeyMIFFWBGIOOUVMM-QXSMSIAHSA-N
XLogP26.38
TPSA264.74 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002207.82
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one (CID 159574365) is (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one is COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(C)c1C.COc1cccc(C)c1/C=C1\CCC/C(=C\c2c(OC)cccc2OC)C1=O.O=C1/C(=C/c2ccc(Br)cc2)COC/C1=C\c1ccc(Br)cc1.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1.O=C1/C(=C/c2ccccn2)COC/C1=C\c1ccccn1.O=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one?
The InChIKey is MIFFWBGIOOUVMM-QXSMSIAHSA-N. The full InChI is InChI=1S/C25H28O6.C24H26O4.C19H14Br2O2.C19H12Cl4O2.2C17H14N2O2/c1-15-7-17(10-21(27-3)16(15)2)8-19-13-31-14-20(24(19)26)9-18-11-22(28-4)25(30-6)23(12-18)29-5;1-16-8-5-11-21(26-2)19(16)14-17-9-6-10-18(24(17)25)15-20-22(27-3)12-7-13-23(20)28-4;20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14;20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12;20-17-15(7-13-3-1-5-18-9-13)11-21-12-16(17)8-14-4-2-6-19-10-14;20-17-13(9-15-5-1-3-7-18-15)11-21-12-14(17)10-16-6-2-4-8-19-16/h7-12H,13-14H2,1-6H3;5,7-8,11-15H,6,9-10H2,1-4H3;1-10H,11-12H2;1-8H,9-10H2;2*1-10H,11-12H2/b19-8+,20-9+;17-14+,18-15+;15-9+,16-10+;13-5+,14-6+;15-7+,16-8+;13-9+,14-10+.
What are the key properties of (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one?
(3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one has a molecular weight of 2207.82 g/mol, XLogP of 26.38, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-bromophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-one;(3E,5E)-3,5-bis(pyridin-2-ylmethylidene)oxan-4-one;(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(3-methoxy-4,5-dimethylphenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one is sourced from PubChem (CID 159574365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).