5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene

C46H36O4 — CID 166890091

IUPAC5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene
SMILESCOc1ccc(/C=C\c2cc3ccccc3c3c2OCc2cccc(c2)COc2c(/C=C\c4ccc(OC)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C46H36O4/c1-47-39-22-16-31(17-23-39)14-20-37-27-35-10-3-5-12-41(35)43-44-42-13-6-4-11-36(42)28-38(21-15-32-18-24-40(48-2)25-19-32)46(44)50-30-34-9-7-8-33(26-34)29-49-45(37)43/h3-28H,29-30H2,1-2H3/b20-14-,21-15-
InChIKeyYBQZDDTUJNACDJ-SIBCGJTDSA-N
MW652.79 g/mol
LogP11.49
Rot. Bonds6

About 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene

5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene (PubChem CID 166890091) has the molecular formula C46H36O4 and a molecular weight of 652.79 g/mol. Its IUPAC name is 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene.

Molecular Properties

Compound Name5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene
PubChem CID166890091
Molecular FormulaC46H36O4
Molecular Weight652.79 g/mol
Exact Mass652.26
IUPAC Name5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene
SMILESCOc1ccc(/C=C\c2cc3ccccc3c3c2OCc2cccc(c2)COc2c(/C=C\c4ccc(OC)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C46H36O4/c1-47-39-22-16-31(17-23-39)14-20-37-27-35-10-3-5-12-41(35)43-44-42-13-6-4-11-36(42)28-38(21-15-32-18-24-40(48-2)25-19-32)46(44)50-30-34-9-7-8-33(26-34)29-49-45(37)43/h3-28H,29-30H2,1-2H3/b20-14-,21-15-
InChIKeyYBQZDDTUJNACDJ-SIBCGJTDSA-N
XLogP11.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene?
The IUPAC name of 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene (CID 166890091) is 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene.
What is the SMILES notation for 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene?
The canonical SMILES for 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene is COc1ccc(/C=C\c2cc3ccccc3c3c2OCc2cccc(c2)COc2c(/C=C\c4ccc(OC)cc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene?
The InChIKey is YBQZDDTUJNACDJ-SIBCGJTDSA-N. The full InChI is InChI=1S/C46H36O4/c1-47-39-22-16-31(17-23-39)14-20-37-27-35-10-3-5-12-41(35)43-44-42-13-6-4-11-36(42)28-38(21-15-32-18-24-40(48-2)25-19-32)46(44)50-30-34-9-7-8-33(26-34)29-49-45(37)43/h3-28H,29-30H2,1-2H3/b20-14-,21-15-.
What are the key properties of 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene?
5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene has a molecular weight of 652.79 g/mol, XLogP of 11.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-bis[(Z)-2-(4-methoxyphenyl)ethenyl]-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaene is sourced from PubChem (CID 166890091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).