methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate

C25H23FN2O5 — CID 59600592

IUPACmethyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate
SMILESC=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c(OCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H23FN2O5/c1-3-13-28-15-20(24(30)27-14-17-9-11-19(26)12-10-17)22(29)23(21(28)25(31)32-2)33-16-18-7-5-4-6-8-18/h3-12,15H,1,13-14,16H2,2H3,(H,27,30)
InChIKeyMTXHIAZCPOIXIR-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.47
Rot. Bonds9

About methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate

methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate (PubChem CID 59600592) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate
PubChem CID59600592
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate
SMILESC=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c(OCc2ccccc2)c1C(=O)OC
InChIInChI=1S/C25H23FN2O5/c1-3-13-28-15-20(24(30)27-14-17-9-11-19(26)12-10-17)22(29)23(21(28)25(31)32-2)33-16-18-7-5-4-6-8-18/h3-12,15H,1,13-14,16H2,2H3,(H,27,30)
InChIKeyMTXHIAZCPOIXIR-UHFFFAOYSA-N
XLogP3.47
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate (CID 59600592) is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate is C=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c(OCc2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate?
The InChIKey is MTXHIAZCPOIXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-3-13-28-15-20(24(30)27-14-17-9-11-19(26)12-10-17)22(29)23(21(28)25(31)32-2)33-16-18-7-5-4-6-8-18/h3-12,15H,1,13-14,16H2,2H3,(H,27,30).
What are the key properties of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate?
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylate is sourced from PubChem (CID 59600592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).