(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid

C12H11NO4 — CID 115342398

IUPAC(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCOC2=O)cc1
InChIInChI=1S/C12H11NO4/c14-11(15)6-3-9-1-4-10(5-2-9)13-7-8-17-12(13)16/h1-6H,7-8H2,(H,14,15)/b6-3+
InChIKeyJDODMSBIBBZTDR-ZZXKWVIFSA-N
MW233.22 g/mol
LogP1.74
Rot. Bonds3

About (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid (PubChem CID 115342398) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
PubChem CID115342398
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCOC2=O)cc1
InChIInChI=1S/C12H11NO4/c14-11(15)6-3-9-1-4-10(5-2-9)13-7-8-17-12(13)16/h1-6H,7-8H2,(H,14,15)/b6-3+
InChIKeyJDODMSBIBBZTDR-ZZXKWVIFSA-N
XLogP1.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-1-enyl]benzoic acid
CID 71937000
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 51101335
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
3-(4-phenylphenyl)-1,3-oxazolidin-2-one
CID 102377598
(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid
CID 107842057
3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 142842409
3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 61433056
3-[3-[3-(3-fluorophenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 78905744
3-[4-(2-hydroxyethyl)phenyl]-1,3-oxazolidin-2-one
CID 23020757
(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 43542460
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11242185

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid (CID 115342398) is (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCOC2=O)cc1.
What is the InChIKey of (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid?
The InChIKey is JDODMSBIBBZTDR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(15)6-3-9-1-4-10(5-2-9)13-7-8-17-12(13)16/h1-6H,7-8H2,(H,14,15)/b6-3+.
What are the key properties of (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).