[4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C22H23N3O5 — CID 46930069

IUPAC[4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESC=C(OCC)c1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(-n2cncn2)c1
InChIInChI=1S/C22H23N3O5/c1-6-30-14(2)15-7-8-17(18(9-15)25-13-23-12-24-25)21(26)16-10-19(27-3)22(29-5)20(11-16)28-4/h7-13H,2,6H2,1,3-5H3
InChIKeyOMLLVIVEKGDEMY-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.53
Rot. Bonds9

About [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 46930069) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID46930069
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESC=C(OCC)c1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(-n2cncn2)c1
InChIInChI=1S/C22H23N3O5/c1-6-30-14(2)15-7-8-17(18(9-15)25-13-23-12-24-25)21(26)16-10-19(27-3)22(29-5)20(11-16)28-4/h7-13H,2,6H2,1,3-5H3
InChIKeyOMLLVIVEKGDEMY-UHFFFAOYSA-N
XLogP3.53
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 46930069) is [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is C=C(OCC)c1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(-n2cncn2)c1.
What is the InChIKey of [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is OMLLVIVEKGDEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-6-30-14(2)15-7-8-17(18(9-15)25-13-23-12-24-25)21(26)16-10-19(27-3)22(29-5)20(11-16)28-4/h7-13H,2,6H2,1,3-5H3.
What are the key properties of [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 409.44 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 46930069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).