propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

C25H27Cl2F2NO4S — CID 143400789

IUPACpropan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2/C=C/CC(F)(F)c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C25H27Cl2F2NO4S/c1-16(2)34-23(31)22-8-7-21(35-22)6-4-11-30-20(9-12-33-24(30)32)5-3-10-25(28,29)17-13-18(26)15-19(27)14-17/h3,5,7-8,13-16,20H,4,6,9-12H2,1-2H3/b5-3+/t20-/m0/s1
InChIKeyMXSSAEVJMPBHRG-GECPCNCSSA-N
MW546.46 g/mol
LogP7.50
Rot. Bonds10

About propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 143400789) has the molecular formula C25H27Cl2F2NO4S and a molecular weight of 546.46 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
PubChem CID143400789
Molecular FormulaC25H27Cl2F2NO4S
Molecular Weight546.46 g/mol
Exact Mass545.10
IUPAC Namepropan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2/C=C/CC(F)(F)c2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C25H27Cl2F2NO4S/c1-16(2)34-23(31)22-8-7-21(35-22)6-4-11-30-20(9-12-33-24(30)32)5-3-10-25(28,29)17-13-18(26)15-19(27)14-17/h3,5,7-8,13-16,20H,4,6,9-12H2,1-2H3/b5-3+/t20-/m0/s1
InChIKeyMXSSAEVJMPBHRG-GECPCNCSSA-N
XLogP7.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (CID 143400789) is propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)OCC[C@@H]2/C=C/CC(F)(F)c2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The InChIKey is MXSSAEVJMPBHRG-GECPCNCSSA-N. The full InChI is InChI=1S/C25H27Cl2F2NO4S/c1-16(2)34-23(31)22-8-7-21(35-22)6-4-11-30-20(9-12-33-24(30)32)5-3-10-25(28,29)17-13-18(26)15-19(27)14-17/h3,5,7-8,13-16,20H,4,6,9-12H2,1-2H3/b5-3+/t20-/m0/s1.
What are the key properties of propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 546.46 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[(4R)-4-[(E)-4-(3,5-dichlorophenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 143400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).