3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C13H13NO3 — CID 138547075

IUPAC3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(/C=C/C(=O)N2CCOC2=O)cc1
InChIInChI=1S/C13H13NO3/c1-10-2-4-11(5-3-10)6-7-12(15)14-8-9-17-13(14)16/h2-7H,8-9H2,1H3/b7-6+
InChIKeyMLCSNVAGZACYOI-VOTSOKGWSA-N
MW231.25 g/mol
LogP1.99
Rot. Bonds2

About 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 138547075) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID138547075
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(/C=C/C(=O)N2CCOC2=O)cc1
InChIInChI=1S/C13H13NO3/c1-10-2-4-11(5-3-10)6-7-12(15)14-8-9-17-13(14)16/h2-7H,8-9H2,1H3/b7-6+
InChIKeyMLCSNVAGZACYOI-VOTSOKGWSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5H-Oxazolo(3,2-a)pyridin-5-one, 2,3-dihydro-7-phenyl-
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1-(4-Morpholinyl)-3-phenyl-2-propen-1-one
CID 27964
4-Benzyl-3-crotonyl-2-oxazolidinone
CID 6383358
Methyl 2-[2,4-dioxo-5-(phenylmethylene)-1,3-thiazolidin-3-yl]acetate
CID 6202342
methyl 6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyridine-1-carboxylate
CID 118717699
N-(2-Hydroxyethyl)-N-methyl-3-phenylprop-2-enamide
CID 35432
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CID 71421750

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 138547075) is 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is Cc1ccc(/C=C/C(=O)N2CCOC2=O)cc1.
What is the InChIKey of 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is MLCSNVAGZACYOI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO3/c1-10-2-4-11(5-3-10)6-7-12(15)14-8-9-17-13(14)16/h2-7H,8-9H2,1H3/b7-6+.
What are the key properties of 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138547075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).