methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one

C32H44N2O8 — CID 159137252

IUPACmethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC.C.C=CCC1(c2ccccc2)COC(=O)N1.COC(=O)CC1(c2ccccc2)COC(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6.C12H13NO2.2CH4/c1-17(2,3)25-15(21)11-19-16(22)24-12-18(19,10-14(20)23-4)13-8-6-5-7-9-13;1-2-8-12(9-15-11(14)13-12)10-6-4-3-5-7-10;;/h5-9H,10-12H2,1-4H3;2-7H,1,8-9H2,(H,13,14);2*1H4
InChIKeyKHQMCTNRVNUVAK-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.71
Rot. Bonds8

About methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one

methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one (PubChem CID 159137252) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namemethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one
PubChem CID159137252
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Namemethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC.C.C=CCC1(c2ccccc2)COC(=O)N1.COC(=O)CC1(c2ccccc2)COC(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6.C12H13NO2.2CH4/c1-17(2,3)25-15(21)11-19-16(22)24-12-18(19,10-14(20)23-4)13-8-6-5-7-9-13;1-2-8-12(9-15-11(14)13-12)10-6-4-3-5-7-10;;/h5-9H,10-12H2,1-4H3;2-7H,1,8-9H2,(H,13,14);2*1H4
InChIKeyKHQMCTNRVNUVAK-UHFFFAOYSA-N
XLogP5.71
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one?
The IUPAC name of methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one (CID 159137252) is methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one.
What is the SMILES notation for methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one?
The canonical SMILES for methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one is C.C.C=CCC1(c2ccccc2)COC(=O)N1.COC(=O)CC1(c2ccccc2)COC(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one?
The InChIKey is KHQMCTNRVNUVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6.C12H13NO2.2CH4/c1-17(2,3)25-15(21)11-19-16(22)24-12-18(19,10-14(20)23-4)13-8-6-5-7-9-13;1-2-8-12(9-15-11(14)13-12)10-6-4-3-5-7-10;;/h5-9H,10-12H2,1-4H3;2-7H,1,8-9H2,(H,13,14);2*1H4.
What are the key properties of methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one?
methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one has a molecular weight of 584.71 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate;4-phenyl-4-prop-2-enyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159137252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).