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

C18H21ClO4 — CID 69134294

IUPAC3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(=C(O)C(C)Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H21ClO4/c1-10(2)8-14-17(21)15(18(22)23-14)16(20)11(3)9-12-4-6-13(19)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3
InChIKeyWWCUOYRDLIXIBU-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.87
Rot. Bonds5

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

3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 69134294) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID69134294
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Name3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(=C(O)C(C)Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C18H21ClO4/c1-10(2)8-14-17(21)15(18(22)23-14)16(20)11(3)9-12-4-6-13(19)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3
InChIKeyWWCUOYRDLIXIBU-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.87
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

(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136162
3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136159
3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-methylpropyl)oxolane-2,4-dione
CID 69134520
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 170362255
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
azane;1-chloro-4-(2-phenylpropyl)benzene
CID 67712446
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
N-[2-(4-chlorophenyl)-1-phenylethyl]-3-methylbutanamide
CID 60548268

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione (CID 69134294) is 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CC1OC(=O)C(=C(O)C(C)Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is WWCUOYRDLIXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4/c1-10(2)8-14-17(21)15(18(22)23-14)16(20)11(3)9-12-4-6-13(19)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3.
What are the key properties of 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione?
3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 336.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 69134294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).