2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

C16H20ClNO4 — CID 170357960

IUPAC2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESC=C(C)COc1cc(CN2OCC(C)(C)C2=O)c(Cl)cc1O
InChIInChI=1S/C16H20ClNO4/c1-10(2)8-21-14-5-11(12(17)6-13(14)19)7-18-15(20)16(3,4)9-22-18/h5-6,19H,1,7-9H2,2-4H3
InChIKeyFWDLNGJWHUIIFG-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.30
Rot. Bonds5

About 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 170357960) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
PubChem CID170357960
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESC=C(C)COc1cc(CN2OCC(C)(C)C2=O)c(Cl)cc1O
InChIInChI=1S/C16H20ClNO4/c1-10(2)8-21-14-5-11(12(17)6-13(14)19)7-18-15(20)16(3,4)9-22-18/h5-6,19H,1,7-9H2,2-4H3
InChIKeyFWDLNGJWHUIIFG-UHFFFAOYSA-N
XLogP3.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 170357960) is 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is C=C(C)COc1cc(CN2OCC(C)(C)C2=O)c(Cl)cc1O.
What is the InChIKey of 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is FWDLNGJWHUIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-10(2)8-21-14-5-11(12(17)6-13(14)19)7-18-15(20)16(3,4)9-22-18/h5-6,19H,1,7-9H2,2-4H3.
What are the key properties of 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 325.79 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-hydroxy-5-(2-methylprop-2-enoxy)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 170357960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).