2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C16H21NO3 — CID 6445989

IUPAC2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1cc(/C=C(\C)C2=NC(C)(C)CO2)cc(OC)c1
InChIInChI=1S/C16H21NO3/c1-11(15-17-16(2,3)10-20-15)6-12-7-13(18-4)9-14(8-12)19-5/h6-9H,10H2,1-5H3/b11-6+
InChIKeyFRQXIRMMBGXYSG-IZZDOVSWSA-N
MW275.35 g/mol
LogP3.31
Rot. Bonds4

About 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 6445989) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID6445989
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1cc(/C=C(\C)C2=NC(C)(C)CO2)cc(OC)c1
InChIInChI=1S/C16H21NO3/c1-11(15-17-16(2,3)10-20-15)6-12-7-13(18-4)9-14(8-12)19-5/h6-9H,10H2,1-5H3/b11-6+
InChIKeyFRQXIRMMBGXYSG-IZZDOVSWSA-N
XLogP3.31
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 6445989) is 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole is COc1cc(/C=C(\C)C2=NC(C)(C)CO2)cc(OC)c1.
What is the InChIKey of 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is FRQXIRMMBGXYSG-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(15-17-16(2,3)10-20-15)6-12-7-13(18-4)9-14(8-12)19-5/h6-9H,10H2,1-5H3/b11-6+.
What are the key properties of 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 275.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 6445989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).