[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C23H24Cl2N2O7 — CID 70400140

IUPAC[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCc1cn([C@@H]2CC(OC(C)=O)[C@H](/C=C/C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24Cl2N2O7/c1-4-14-11-27(23(31)26-22(14)30)21-10-20(33-13(3)28)19(34-21)8-6-17(29)12(2)32-18-7-5-15(24)9-16(18)25/h5-9,11-12,19-21H,4,10H2,1-3H3,(H,26,30,31)/b8-6+/t12-,19-,20?,21-/m0/s1
InChIKeyPUBWYPUYVQIOIS-SUTJWYJCSA-N
MW511.36 g/mol
LogP3.22
Rot. Bonds8

About [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 70400140) has the molecular formula C23H24Cl2N2O7 and a molecular weight of 511.36 g/mol. Its IUPAC name is [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID70400140
Molecular FormulaC23H24Cl2N2O7
Molecular Weight511.36 g/mol
Exact Mass510.10
IUPAC Name[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCCc1cn([C@@H]2CC(OC(C)=O)[C@H](/C=C/C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H24Cl2N2O7/c1-4-14-11-27(23(31)26-22(14)30)21-10-20(33-13(3)28)19(34-21)8-6-17(29)12(2)32-18-7-5-15(24)9-16(18)25/h5-9,11-12,19-21H,4,10H2,1-3H3,(H,26,30,31)/b8-6+/t12-,19-,20?,21-/m0/s1
InChIKeyPUBWYPUYVQIOIS-SUTJWYJCSA-N
XLogP3.22
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-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

Related Compounds

ethyl (E)-3-[(2R,3S,5R)-3-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoate
CID 18633467
2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 56974544
[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 70399280
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
[(1R,2S,4R)-2-acetyloxy-4-(5-ethyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methyl acetate
CID 10991361
1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 57136416
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
(2S)-2-amino-N-[(2S,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 14515583
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite
CID 139373191

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 70400140) is [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CCc1cn([C@@H]2CC(OC(C)=O)[C@H](/C=C/C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is PUBWYPUYVQIOIS-SUTJWYJCSA-N. The full InChI is InChI=1S/C23H24Cl2N2O7/c1-4-14-11-27(23(31)26-22(14)30)21-10-20(33-13(3)28)19(34-21)8-6-17(29)12(2)32-18-7-5-15(24)9-16(18)25/h5-9,11-12,19-21H,4,10H2,1-3H3,(H,26,30,31)/b8-6+/t12-,19-,20?,21-/m0/s1.
What are the key properties of [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 511.36 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 70400140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).