ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate

C23H19F2NO6 — CID 126581376

IUPACethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
SMILESCCOC(=O)c1occ(C(=O)NCc2ccc(F)cc2F)c(=O)c1OCc1ccccc1
InChIInChI=1S/C23H19F2NO6/c1-2-30-23(29)21-20(31-12-14-6-4-3-5-7-14)19(27)17(13-32-21)22(28)26-11-15-8-9-16(24)10-18(15)25/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyRYOOXIAAFSTSKG-UHFFFAOYSA-N
MW443.40 g/mol
LogP3.60
Rot. Bonds8

About ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate

ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate (PubChem CID 126581376) has the molecular formula C23H19F2NO6 and a molecular weight of 443.40 g/mol. Its IUPAC name is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
PubChem CID126581376
Molecular FormulaC23H19F2NO6
Molecular Weight443.40 g/mol
Exact Mass443.12
IUPAC Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
SMILESCCOC(=O)c1occ(C(=O)NCc2ccc(F)cc2F)c(=O)c1OCc1ccccc1
InChIInChI=1S/C23H19F2NO6/c1-2-30-23(29)21-20(31-12-14-6-4-3-5-7-14)19(27)17(13-32-21)22(28)26-11-15-8-9-16(24)10-18(15)25/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyRYOOXIAAFSTSKG-UHFFFAOYSA-N
XLogP3.60
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate (CID 126581376) is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate is CCOC(=O)c1occ(C(=O)NCc2ccc(F)cc2F)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The InChIKey is RYOOXIAAFSTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO6/c1-2-30-23(29)21-20(31-12-14-6-4-3-5-7-14)19(27)17(13-32-21)22(28)26-11-15-8-9-16(24)10-18(15)25/h3-10,13H,2,11-12H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate has a molecular weight of 443.40 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate is sourced from PubChem (CID 126581376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).