methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate

C24H23FN2O4 — CID 149190914

IUPACmethyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate
SMILESC/N=C/c1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)OC)ccc2C)c(=O)c1
InChIInChI=1S/C24H23FN2O4/c1-15-5-6-17(24(29)30-4)11-22(15)27-16(2)9-21(12-23(27)28)31-14-18-7-8-20(25)10-19(18)13-26-3/h5-13H,14H2,1-4H3/b26-13+
InChIKeyXCUQJUZXIWZZRX-LGJNPRDNSA-N
MW422.46 g/mol
LogP4.01
Rot. Bonds6

About methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate

methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 149190914) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate
PubChem CID149190914
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Namemethyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate
SMILESC/N=C/c1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)OC)ccc2C)c(=O)c1
InChIInChI=1S/C24H23FN2O4/c1-15-5-6-17(24(29)30-4)11-22(15)27-16(2)9-21(12-23(27)28)31-14-18-7-8-20(25)10-19(18)13-26-3/h5-13H,14H2,1-4H3/b26-13+
InChIKeyXCUQJUZXIWZZRX-LGJNPRDNSA-N
XLogP4.01
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate (CID 149190914) is methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate is C/N=C/c1cc(F)ccc1COc1cc(C)n(-c2cc(C(=O)OC)ccc2C)c(=O)c1.
What is the InChIKey of methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
The InChIKey is XCUQJUZXIWZZRX-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-15-5-6-17(24(29)30-4)11-22(15)27-16(2)9-21(12-23(27)28)31-14-18-7-8-20(25)10-19(18)13-26-3/h5-13H,14H2,1-4H3/b26-13+.
What are the key properties of methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate?
methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 422.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-fluoro-2-(methyliminomethyl)phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 149190914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).