3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one

C23H21N3O4 — CID 135032693

IUPAC3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccco2)n2ncc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C23H21N3O4/c1-28-18-9-5-16(6-10-18)20-15-24-26(25-20)21(23-4-3-13-30-23)14-22(27)17-7-11-19(29-2)12-8-17/h3-13,15,21H,14H2,1-2H3
InChIKeyGNGJQIHDHNMLKH-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.42
Rot. Bonds8

About 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one

3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one (PubChem CID 135032693) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one
PubChem CID135032693
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccco2)n2ncc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C23H21N3O4/c1-28-18-9-5-16(6-10-18)20-15-24-26(25-20)21(23-4-3-13-30-23)14-22(27)17-7-11-19(29-2)12-8-17/h3-13,15,21H,14H2,1-2H3
InChIKeyGNGJQIHDHNMLKH-UHFFFAOYSA-N
XLogP4.42
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one?
The IUPAC name of 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one (CID 135032693) is 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one is COc1ccc(C(=O)CC(c2ccco2)n2ncc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one?
The InChIKey is GNGJQIHDHNMLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-28-18-9-5-16(6-10-18)20-15-24-26(25-20)21(23-4-3-13-30-23)14-22(27)17-7-11-19(29-2)12-8-17/h3-13,15,21H,14H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one?
3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one has a molecular weight of 403.44 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)triazol-2-yl]propan-1-one is sourced from PubChem (CID 135032693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).