5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione

C20H17NO4 — CID 54585512

IUPAC5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione
SMILESCC#CC(c1ccc(OCc2ccccc2)cc1)C1OC(=O)NC1=O
InChIInChI=1S/C20H17NO4/c1-2-6-17(18-19(22)21-20(23)25-18)15-9-11-16(12-10-15)24-13-14-7-4-3-5-8-14/h3-5,7-12,17-18H,13H2,1H3,(H,21,22,23)
InChIKeyNANAVBKZZAPDSA-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.01
Rot. Bonds5

About 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione

5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione (PubChem CID 54585512) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione
PubChem CID54585512
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione
SMILESCC#CC(c1ccc(OCc2ccccc2)cc1)C1OC(=O)NC1=O
InChIInChI=1S/C20H17NO4/c1-2-6-17(18-19(22)21-20(23)25-18)15-9-11-16(12-10-15)24-13-14-7-4-3-5-8-14/h3-5,7-12,17-18H,13H2,1H3,(H,21,22,23)
InChIKeyNANAVBKZZAPDSA-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione (CID 54585512) is 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione is CC#CC(c1ccc(OCc2ccccc2)cc1)C1OC(=O)NC1=O.
What is the InChIKey of 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is NANAVBKZZAPDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-2-6-17(18-19(22)21-20(23)25-18)15-9-11-16(12-10-15)24-13-14-7-4-3-5-8-14/h3-5,7-12,17-18H,13H2,1H3,(H,21,22,23).
What are the key properties of 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione?
5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 335.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-phenylmethoxyphenyl)but-2-ynyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 54585512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).