3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C24H18BrN3O5 — CID 162659732

IUPAC3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)c(=O)o1
InChIInChI=1S/C24H18BrN3O5/c1-15-12-22(30)23(24(31)33-15)21(29)11-4-16-2-9-20(10-3-16)32-14-18-13-28(27-26-18)19-7-5-17(25)6-8-19/h2-13,30H,14H2,1H3/b11-4+
InChIKeyQYWUXWBSBCWRMS-NYYWCZLTSA-N
MW508.33 g/mol
LogP4.47
Rot. Bonds7

About 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 162659732) has the molecular formula C24H18BrN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID162659732
Molecular FormulaC24H18BrN3O5
Molecular Weight508.33 g/mol
Exact Mass507.04
IUPAC Name3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)c(=O)o1
InChIInChI=1S/C24H18BrN3O5/c1-15-12-22(30)23(24(31)33-15)21(29)11-4-16-2-9-20(10-3-16)32-14-18-13-28(27-26-18)19-7-5-17(25)6-8-19/h2-13,30H,14H2,1H3/b11-4+
InChIKeyQYWUXWBSBCWRMS-NYYWCZLTSA-N
XLogP4.47
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 162659732) is 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is QYWUXWBSBCWRMS-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H18BrN3O5/c1-15-12-22(30)23(24(31)33-15)21(29)11-4-16-2-9-20(10-3-16)32-14-18-13-28(27-26-18)19-7-5-17(25)6-8-19/h2-13,30H,14H2,1H3/b11-4+.
What are the key properties of 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 508.33 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 162659732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).