(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one

C25H21N3O4 — CID 54583654

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(OC)c(O)c4)c3)nn2)cc1
InChIInChI=1S/C25H21N3O4/c1-31-21-10-8-18(9-11-21)22-16-28(27-26-22)20-5-3-4-19(15-20)23(29)12-6-17-7-13-25(32-2)24(30)14-17/h3-16,30H,1-2H3/b12-6+
InChIKeyCZTJHLZEZXRKLX-WUXMJOGZSA-N
MW427.46 g/mol
LogP4.55
Rot. Bonds7

About (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one (PubChem CID 54583654) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
PubChem CID54583654
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(OC)c(O)c4)c3)nn2)cc1
InChIInChI=1S/C25H21N3O4/c1-31-21-10-8-18(9-11-21)22-16-28(27-26-22)20-5-3-4-19(15-20)23(29)12-6-17-7-13-25(32-2)24(30)14-17/h3-16,30H,1-2H3/b12-6+
InChIKeyCZTJHLZEZXRKLX-WUXMJOGZSA-N
XLogP4.55
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one (CID 54583654) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one is COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(OC)c(O)c4)c3)nn2)cc1.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is CZTJHLZEZXRKLX-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-31-21-10-8-18(9-11-21)22-16-28(27-26-22)20-5-3-4-19(15-20)23(29)12-6-17-7-13-25(32-2)24(30)14-17/h3-16,30H,1-2H3/b12-6+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 427.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 54583654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).