(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal

C28H26BrN3O4 — CID 123820769

IUPAC(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal
SMILESCOc1ccc(C/C=C(\C=O)c2ccc(OCC(O)(Cn3cncn3)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C28H26BrN3O4/c1-35-26-12-3-21(4-13-26)2-5-23(16-33)22-6-14-27(15-7-22)36-18-28(34,17-32-20-30-19-31-32)24-8-10-25(29)11-9-24/h3-16,19-20,34H,2,17-18H2,1H3/b23-5+
InChIKeyQJZQBLAGKFSTSX-MUDSWDHVSA-N
MW548.44 g/mol
LogP4.84
Rot. Bonds11

About (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal

(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal (PubChem CID 123820769) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal
PubChem CID123820769
Molecular FormulaC28H26BrN3O4
Molecular Weight548.44 g/mol
Exact Mass547.11
IUPAC Name(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal
SMILESCOc1ccc(C/C=C(\C=O)c2ccc(OCC(O)(Cn3cncn3)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C28H26BrN3O4/c1-35-26-12-3-21(4-13-26)2-5-23(16-33)22-6-14-27(15-7-22)36-18-28(34,17-32-20-30-19-31-32)24-8-10-25(29)11-9-24/h3-16,19-20,34H,2,17-18H2,1H3/b23-5+
InChIKeyQJZQBLAGKFSTSX-MUDSWDHVSA-N
XLogP4.84
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal?
The IUPAC name of (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal (CID 123820769) is (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal.
What is the SMILES notation for (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal?
The canonical SMILES for (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal is COc1ccc(C/C=C(\C=O)c2ccc(OCC(O)(Cn3cncn3)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal?
The InChIKey is QJZQBLAGKFSTSX-MUDSWDHVSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-35-26-12-3-21(4-13-26)2-5-23(16-33)22-6-14-27(15-7-22)36-18-28(34,17-32-20-30-19-31-32)24-8-10-25(29)11-9-24/h3-16,19-20,34H,2,17-18H2,1H3/b23-5+.
What are the key properties of (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal?
(Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal has a molecular weight of 548.44 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[2-(4-bromophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-4-(4-methoxyphenyl)but-2-enal is sourced from PubChem (CID 123820769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).