[4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate

C24H23ClFN5O9 — CID 72709083

IUPAC[4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)OC1OC(n2cc(F)c(=O)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H23ClFN5O9/c1-12(32)37-19-20(38-13(2)33)23(39-14(3)34)40-22(19)31-11-18(26)21(35)30(24(31)36)10-17-9-29(28-27-17)8-15-4-6-16(25)7-5-15/h4-7,9,11,19-20,22-23H,8,10H2,1-3H3
InChIKeyNTLCYYVSADEWCN-UHFFFAOYSA-N
MW579.93 g/mol
LogP0.77
Rot. Bonds8

About [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate

[4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate (PubChem CID 72709083) has the molecular formula C24H23ClFN5O9 and a molecular weight of 579.93 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
PubChem CID72709083
Molecular FormulaC24H23ClFN5O9
Molecular Weight579.93 g/mol
Exact Mass579.12
IUPAC Name[4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)OC1OC(n2cc(F)c(=O)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H23ClFN5O9/c1-12(32)37-19-20(38-13(2)33)23(39-14(3)34)40-22(19)31-11-18(26)21(35)30(24(31)36)10-17-9-29(28-27-17)8-15-4-6-16(25)7-5-15/h4-7,9,11,19-20,22-23H,8,10H2,1-3H3
InChIKeyNTLCYYVSADEWCN-UHFFFAOYSA-N
XLogP0.77
TPSA162.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate (CID 72709083) is [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate is CC(=O)OC1OC(n2cc(F)c(=O)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
The InChIKey is NTLCYYVSADEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O9/c1-12(32)37-19-20(38-13(2)33)23(39-14(3)34)40-22(19)31-11-18(26)21(35)30(24(31)36)10-17-9-29(28-27-17)8-15-4-6-16(25)7-5-15/h4-7,9,11,19-20,22-23H,8,10H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?
[4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate has a molecular weight of 579.93 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-[3-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoro-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 72709083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).