1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C26H32ClNO5S — CID 110174915

IUPAC1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC(Cc1ccc(Cl)cc1)[NH2+]CCC(O)(c1ccccc1)C1CCSC1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H28ClNOS.C4H4O4/c1-17(15-18-7-9-21(23)10-8-18)24-13-12-22(25,20-11-14-26-16-20)19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-10,17,20,24-25H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCYLFOERPESMHDO-WLHGVMLRSA-N
MW506.06 g/mol
LogP2.24
Rot. Bonds10

About 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 110174915) has the molecular formula C26H32ClNO5S and a molecular weight of 506.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID110174915
Molecular FormulaC26H32ClNO5S
Molecular Weight506.06 g/mol
Exact Mass505.17
IUPAC Name1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC(Cc1ccc(Cl)cc1)[NH2+]CCC(O)(c1ccccc1)C1CCSC1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H28ClNOS.C4H4O4/c1-17(15-18-7-9-21(23)10-8-18)24-13-12-22(25,20-11-14-26-16-20)19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-10,17,20,24-25H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCYLFOERPESMHDO-WLHGVMLRSA-N
XLogP2.24
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.06
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 110174915) is 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is CC(Cc1ccc(Cl)cc1)[NH2+]CCC(O)(c1ccccc1)C1CCSC1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is CYLFOERPESMHDO-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H28ClNOS.C4H4O4/c1-17(15-18-7-9-21(23)10-8-18)24-13-12-22(25,20-11-14-26-16-20)19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-10,17,20,24-25H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 506.06 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)propan-2-yl-[3-hydroxy-3-phenyl-3-(thiolan-3-yl)propyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 110174915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).