5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

C16H20ClNO3 — CID 54172376

IUPAC5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESC=CCCOC1ON(Cc2ccccc2Cl)C(=O)C1(C)C
InChIInChI=1S/C16H20ClNO3/c1-4-5-10-20-15-16(2,3)14(19)18(21-15)11-12-8-6-7-9-13(12)17/h4,6-9,15H,1,5,10-11H2,2-3H3
InChIKeyOVXXYSVFCQYBMW-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.56
Rot. Bonds6

About 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 54172376) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
PubChem CID54172376
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESC=CCCOC1ON(Cc2ccccc2Cl)C(=O)C1(C)C
InChIInChI=1S/C16H20ClNO3/c1-4-5-10-20-15-16(2,3)14(19)18(21-15)11-12-8-6-7-9-13(12)17/h4,6-9,15H,1,5,10-11H2,2-3H3
InChIKeyOVXXYSVFCQYBMW-UHFFFAOYSA-N
XLogP3.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)methyl]-4,4-dimethyl-3-oxo-1,2-oxazolidin-5-yl]-methylcarbamic acid
CID 54103756
2-[(2-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-oxadiazolidin-3-one
CID 117061973
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;ethanol
CID 175057356
1-[(2-chlorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 117060733
1-[(2-chlorophenyl)methyl]-5-ethenylpyrrolidin-2-one
CID 22163961
(5S)-1-[(2-chlorophenyl)methyl]-5-ethenylpyrrolidin-2-one
CID 56976994
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid
CID 121485128
1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine
CID 11557736
(5R)-3-[(2-chlorophenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580419
5-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 3689298
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1-phenylpyrazolidin-3-one
CID 134119722
1-[(2-chlorophenyl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946288

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 54172376) is 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is C=CCCOC1ON(Cc2ccccc2Cl)C(=O)C1(C)C.
What is the InChIKey of 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is OVXXYSVFCQYBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-4-5-10-20-15-16(2,3)14(19)18(21-15)11-12-8-6-7-9-13(12)17/h4,6-9,15H,1,5,10-11H2,2-3H3.
What are the key properties of 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 309.79 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enoxy-2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 54172376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).