(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione

C22H21ClO4 — CID 69136162

IUPAC(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESC[C@H](Cc1ccc(Cl)cc1)C(O)=C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C22H21ClO4/c1-14(13-16-7-10-17(23)11-8-16)20(24)19-21(25)18(27-22(19)26)12-9-15-5-3-2-4-6-15/h2-8,10-11,14,18,24H,9,12-13H2,1H3/t14-,18+/m1/s1
InChIKeyGWLAGWAXAFYJFM-KDOFPFPSSA-N
MW384.86 g/mol
LogP4.46
Rot. Bonds6

About (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione

(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 69136162) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID69136162
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Name(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESC[C@H](Cc1ccc(Cl)cc1)C(O)=C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C22H21ClO4/c1-14(13-16-7-10-17(23)11-8-16)20(24)19-21(25)18(27-22(19)26)12-9-15-5-3-2-4-6-15/h2-8,10-11,14,18,24H,9,12-13H2,1H3/t14-,18+/m1/s1
InChIKeyGWLAGWAXAFYJFM-KDOFPFPSSA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136159
3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione
CID 69134294
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 69135262
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzene
CID 58698493
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
azane;1-chloro-4-(2-phenylpropyl)benzene
CID 67712446
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
1-chloro-4-[(3S)-3-phenylbutyl]benzene
CID 174392124
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione (CID 69136162) is (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione is C[C@H](Cc1ccc(Cl)cc1)C(O)=C1C(=O)O[C@@H](CCc2ccccc2)C1=O.
What is the InChIKey of (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is GWLAGWAXAFYJFM-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H21ClO4/c1-14(13-16-7-10-17(23)11-8-16)20(24)19-21(25)18(27-22(19)26)12-9-15-5-3-2-4-6-15/h2-8,10-11,14,18,24H,9,12-13H2,1H3/t14-,18+/m1/s1.
What are the key properties of (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 384.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 69136162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).