pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate

C20H19NO4 — CID 70558095

IUPACpyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate
SMILESCCCC1(c2ccccc2)OC(C(=O)OCc2cccnc2)=CC1=O
InChIInChI=1S/C20H19NO4/c1-2-10-20(16-8-4-3-5-9-16)18(22)12-17(25-20)19(23)24-14-15-7-6-11-21-13-15/h3-9,11-13H,2,10,14H2,1H3
InChIKeyODPQZYGICCZKGP-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.30
Rot. Bonds6

About pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate

pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate (PubChem CID 70558095) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate
PubChem CID70558095
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namepyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate
SMILESCCCC1(c2ccccc2)OC(C(=O)OCc2cccnc2)=CC1=O
InChIInChI=1S/C20H19NO4/c1-2-10-20(16-8-4-3-5-9-16)18(22)12-17(25-20)19(23)24-14-15-7-6-11-21-13-15/h3-9,11-13H,2,10,14H2,1H3
InChIKeyODPQZYGICCZKGP-UHFFFAOYSA-N
XLogP3.30
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate (CID 70558095) is pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate is CCCC1(c2ccccc2)OC(C(=O)OCc2cccnc2)=CC1=O.
What is the InChIKey of pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate?
The InChIKey is ODPQZYGICCZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-10-20(16-8-4-3-5-9-16)18(22)12-17(25-20)19(23)24-14-15-7-6-11-21-13-15/h3-9,11-13H,2,10,14H2,1H3.
What are the key properties of pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate?
pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-oxo-5-phenyl-5-propylfuran-2-carboxylate is sourced from PubChem (CID 70558095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).