3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C41H36N4O5 — CID 68749303

IUPAC3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(/C=C/c2cc(-c3n[nH]c(=O)n3-c3ccc4c(ccn4C)c3)c(OCc3ccccc3)cc2OCc2ccccc2)cc1OC
InChIInChI=1S/C41H36N4O5/c1-44-21-20-31-23-33(17-18-35(31)44)45-40(42-43-41(45)46)34-24-32(16-14-28-15-19-36(47-2)39(22-28)48-3)37(49-26-29-10-6-4-7-11-29)25-38(34)50-27-30-12-8-5-9-13-30/h4-25H,26-27H2,1-3H3,(H,43,46)/b16-14+
InChIKeyIOYSTQUJBULAKX-JQIJEIRASA-N
MW664.76 g/mol
LogP8.06
Rot. Bonds12

About 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 68749303) has the molecular formula C41H36N4O5 and a molecular weight of 664.76 g/mol. Its IUPAC name is 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID68749303
Molecular FormulaC41H36N4O5
Molecular Weight664.76 g/mol
Exact Mass664.27
IUPAC Name3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(/C=C/c2cc(-c3n[nH]c(=O)n3-c3ccc4c(ccn4C)c3)c(OCc3ccccc3)cc2OCc2ccccc2)cc1OC
InChIInChI=1S/C41H36N4O5/c1-44-21-20-31-23-33(17-18-35(31)44)45-40(42-43-41(45)46)34-24-32(16-14-28-15-19-36(47-2)39(22-28)48-3)37(49-26-29-10-6-4-7-11-29)25-38(34)50-27-30-12-8-5-9-13-30/h4-25H,26-27H2,1-3H3,(H,43,46)/b16-14+
InChIKeyIOYSTQUJBULAKX-JQIJEIRASA-N
XLogP8.06
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 68749303) is 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is COc1ccc(/C=C/c2cc(-c3n[nH]c(=O)n3-c3ccc4c(ccn4C)c3)c(OCc3ccccc3)cc2OCc2ccccc2)cc1OC.
What is the InChIKey of 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is IOYSTQUJBULAKX-JQIJEIRASA-N. The full InChI is InChI=1S/C41H36N4O5/c1-44-21-20-31-23-33(17-18-35(31)44)45-40(42-43-41(45)46)34-24-32(16-14-28-15-19-36(47-2)39(22-28)48-3)37(49-26-29-10-6-4-7-11-29)25-38(34)50-27-30-12-8-5-9-13-30/h4-25H,26-27H2,1-3H3,(H,43,46)/b16-14+.
What are the key properties of 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 664.76 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 68749303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).