methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate

C22H19F2NO6 — CID 167114116

IUPACmethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
SMILESCOC(=O)C1=C(OCc2ccccc2)C(O)C(C(=O)NCc2ccc(F)cc2F)=CO1
InChIInChI=1S/C22H19F2NO6/c1-29-22(28)20-19(30-11-13-5-3-2-4-6-13)18(26)16(12-31-20)21(27)25-10-14-7-8-15(23)9-17(14)24/h2-9,12,18,26H,10-11H2,1H3,(H,25,27)
InChIKeyVGHJTBCDLVSGRB-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.46
Rot. Bonds7

About methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate

methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate (PubChem CID 167114116) has the molecular formula C22H19F2NO6 and a molecular weight of 431.39 g/mol. Its IUPAC name is methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
PubChem CID167114116
Molecular FormulaC22H19F2NO6
Molecular Weight431.39 g/mol
Exact Mass431.12
IUPAC Namemethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
SMILESCOC(=O)C1=C(OCc2ccccc2)C(O)C(C(=O)NCc2ccc(F)cc2F)=CO1
InChIInChI=1S/C22H19F2NO6/c1-29-22(28)20-19(30-11-13-5-3-2-4-6-13)18(26)16(12-31-20)21(27)25-10-14-7-8-15(23)9-17(14)24/h2-9,12,18,26H,10-11H2,1H3,(H,25,27)
InChIKeyVGHJTBCDLVSGRB-UHFFFAOYSA-N
XLogP2.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
The IUPAC name of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate (CID 167114116) is methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
The canonical SMILES for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate is COC(=O)C1=C(OCc2ccccc2)C(O)C(C(=O)NCc2ccc(F)cc2F)=CO1.
What is the InChIKey of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
The InChIKey is VGHJTBCDLVSGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO6/c1-29-22(28)20-19(30-11-13-5-3-2-4-6-13)18(26)16(12-31-20)21(27)25-10-14-7-8-15(23)9-17(14)24/h2-9,12,18,26H,10-11H2,1H3,(H,25,27).
What are the key properties of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate has a molecular weight of 431.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate is sourced from PubChem (CID 167114116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).