(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride

C19H26ClNO4 — CID 110177366

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
SMILESCC1=C(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)C(=O)OC1(C)C.[Cl-]
InChIInChI=1S/C19H25NO4.ClH/c1-12-16(18(23)24-19(12,3)4)15(21)10-11-20-13(2)17(22)14-8-6-5-7-9-14;/h5-9,13,17,20,22H,10-11H2,1-4H3;1H
InChIKeyHMVZMGXVDZIZRN-UHFFFAOYSA-N
MW367.87 g/mol
LogP-1.71
Rot. Bonds7

About (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride (PubChem CID 110177366) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
PubChem CID110177366
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
SMILESCC1=C(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)C(=O)OC1(C)C.[Cl-]
InChIInChI=1S/C19H25NO4.ClH/c1-12-16(18(23)24-19(12,3)4)15(21)10-11-20-13(2)17(22)14-8-6-5-7-9-14;/h5-9,13,17,20,22H,10-11H2,1-4H3;1H
InChIKeyHMVZMGXVDZIZRN-UHFFFAOYSA-N
XLogP-1.71
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
[3-[4-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175811
[3-[3-(4-chlorobutoxy)phenyl]-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176655
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
[3-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110177923
(1-hydroxy-1-phenylpropan-2-yl)-[3-(3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-oxopropyl]azanium chloride
CID 110177951
(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate
CID 110186095

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride (CID 110177366) is (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride is CC1=C(C(=O)CC[NH2+]C(C)C(O)c2ccccc2)C(=O)OC1(C)C.[Cl-].
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride?
The InChIKey is HMVZMGXVDZIZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.ClH/c1-12-16(18(23)24-19(12,3)4)15(21)10-11-20-13(2)17(22)14-8-6-5-7-9-14;/h5-9,13,17,20,22H,10-11H2,1-4H3;1H.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride?
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride has a molecular weight of 367.87 g/mol, XLogP of -1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride is sourced from PubChem (CID 110177366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).