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

C25H20FN3O5 — CID 162675323

IUPAC3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4F)nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20FN3O5/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+
InChIKeyUNMSUATWQLWPGE-DHZHZOJOSA-N
MW461.45 g/mol
LogP3.91
Rot. Bonds8

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

3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 162675323) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID162675323
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4F)nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20FN3O5/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+
InChIKeyUNMSUATWQLWPGE-DHZHZOJOSA-N
XLogP3.91
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.91
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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Related Compounds

3-[(E)-3-[4-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162656387
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162647518
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
CID 135556065
4-hydroxy-6-methyl-3-[(E)-3-(1-propylpyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135633329
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[[1-[(2-fluorophenyl)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-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 162675323) is 3-[(E)-3-[4-[[1-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(Cc4ccccc4F)nn3)cc2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is UNMSUATWQLWPGE-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H20FN3O5/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-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 461.45 g/mol, XLogP of 3.91, 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-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 162675323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).