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

C25H20BrN3O5 — CID 162672940

IUPAC3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20BrN3O5/c1-16-12-23(31)24(25(32)34-16)22(30)11-8-17-6-9-20(10-7-17)33-15-19-14-29(28-27-19)13-18-4-2-3-5-21(18)26/h2-12,14,31H,13,15H2,1H3/b11-8+
InChIKeyPLWVTIZEEPDHOO-DHZHZOJOSA-N
MW522.36 g/mol
LogP4.53
Rot. Bonds8

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

3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 162672940) has the molecular formula C25H20BrN3O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is 3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID162672940
Molecular FormulaC25H20BrN3O5
Molecular Weight522.36 g/mol
Exact Mass521.06
IUPAC Name3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20BrN3O5/c1-16-12-23(31)24(25(32)34-16)22(30)11-8-17-6-9-20(10-7-17)33-15-19-14-29(28-27-19)13-18-4-2-3-5-21(18)26/h2-12,14,31H,13,15H2,1H3/b11-8+
InChIKeyPLWVTIZEEPDHOO-DHZHZOJOSA-N
XLogP4.53
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.36
LogP ≤ 54.53
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-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 162672940) is 3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]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-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is PLWVTIZEEPDHOO-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H20BrN3O5/c1-16-12-23(31)24(25(32)34-16)22(30)11-8-17-6-9-20(10-7-17)33-15-19-14-29(28-27-19)13-18-4-2-3-5-21(18)26/h2-12,14,31H,13,15H2,1H3/b11-8+.
What are the key properties of 3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-[4-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 522.36 g/mol, XLogP of 4.53, 8 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-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 162672940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).