methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate

C24H22FNO5 — CID 155155698

IUPACmethyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
SMILESC=C(NCc1ccc(F)cc1C)c1coc(C(=O)OC)c(OCc2ccccc2)c1=O
InChIInChI=1S/C24H22FNO5/c1-15-11-19(25)10-9-18(15)12-26-16(2)20-14-31-23(24(28)29-3)22(21(20)27)30-13-17-7-5-4-6-8-17/h4-11,14,26H,2,12-13H2,1,3H3
InChIKeyVBVLKYLNZSKZOE-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.21
Rot. Bonds8

About methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate

methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate (PubChem CID 155155698) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
PubChem CID155155698
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Namemethyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
SMILESC=C(NCc1ccc(F)cc1C)c1coc(C(=O)OC)c(OCc2ccccc2)c1=O
InChIInChI=1S/C24H22FNO5/c1-15-11-19(25)10-9-18(15)12-26-16(2)20-14-31-23(24(28)29-3)22(21(20)27)30-13-17-7-5-4-6-8-17/h4-11,14,26H,2,12-13H2,1,3H3
InChIKeyVBVLKYLNZSKZOE-UHFFFAOYSA-N
XLogP4.21
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The IUPAC name of methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate (CID 155155698) is methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate is C=C(NCc1ccc(F)cc1C)c1coc(C(=O)OC)c(OCc2ccccc2)c1=O.
What is the InChIKey of methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The InChIKey is VBVLKYLNZSKZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-15-11-19(25)10-9-18(15)12-26-16(2)20-14-31-23(24(28)29-3)22(21(20)27)30-13-17-7-5-4-6-8-17/h4-11,14,26H,2,12-13H2,1,3H3.
What are the key properties of methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate?
methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate is sourced from PubChem (CID 155155698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).