methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate

C25H24F2N2O5 — CID 126603561

IUPACmethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate
SMILESC=CCN1C=C(C(=O)NCc2ccc(F)cc2F)C(O)C(OCc2ccccc2)=C1C(=O)OC
InChIInChI=1S/C25H24F2N2O5/c1-3-11-29-14-19(24(31)28-13-17-9-10-18(26)12-20(17)27)22(30)23(21(29)25(32)33-2)34-15-16-7-5-4-6-8-16/h3-10,12,14,22,30H,1,11,13,15H2,2H3,(H,28,31)
InChIKeyJDJQCZBPEJVHLM-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.93
Rot. Bonds9

About methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate

methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate (PubChem CID 126603561) has the molecular formula C25H24F2N2O5 and a molecular weight of 470.47 g/mol. Its IUPAC name is methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate
PubChem CID126603561
Molecular FormulaC25H24F2N2O5
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Namemethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate
SMILESC=CCN1C=C(C(=O)NCc2ccc(F)cc2F)C(O)C(OCc2ccccc2)=C1C(=O)OC
InChIInChI=1S/C25H24F2N2O5/c1-3-11-29-14-19(24(31)28-13-17-9-10-18(26)12-20(17)27)22(30)23(21(29)25(32)33-2)34-15-16-7-5-4-6-8-16/h3-10,12,14,22,30H,1,11,13,15H2,2H3,(H,28,31)
InChIKeyJDJQCZBPEJVHLM-UHFFFAOYSA-N
XLogP2.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate (CID 126603561) is methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate is C=CCN1C=C(C(=O)NCc2ccc(F)cc2F)C(O)C(OCc2ccccc2)=C1C(=O)OC.
What is the InChIKey of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate?
The InChIKey is JDJQCZBPEJVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O5/c1-3-11-29-14-19(24(31)28-13-17-9-10-18(26)12-20(17)27)22(30)23(21(29)25(32)33-2)34-15-16-7-5-4-6-8-16/h3-10,12,14,22,30H,1,11,13,15H2,2H3,(H,28,31).
What are the key properties of methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate?
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 2.93, 9 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-1-prop-2-enyl-4H-pyridine-2-carboxylate is sourced from PubChem (CID 126603561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).