methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate

C23H16F2N2O5 — CID 169262567

IUPACmethyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C23H16F2N2O5/c1-12-15-6-5-14(31-21-17(24)4-3-8-27-21)11-18(15)32-22(28)16(12)10-13-7-9-26-20(19(13)25)23(29)30-2/h3-9,11H,10H2,1-2H3
InChIKeyFWVRWGQEFXJGKN-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.34
Rot. Bonds5

About methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate

methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate (PubChem CID 169262567) has the molecular formula C23H16F2N2O5 and a molecular weight of 438.39 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate
PubChem CID169262567
Molecular FormulaC23H16F2N2O5
Molecular Weight438.39 g/mol
Exact Mass438.10
IUPAC Namemethyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C23H16F2N2O5/c1-12-15-6-5-14(31-21-17(24)4-3-8-27-21)11-18(15)32-22(28)16(12)10-13-7-9-26-20(19(13)25)23(29)30-2/h3-9,11H,10H2,1-2H3
InChIKeyFWVRWGQEFXJGKN-UHFFFAOYSA-N
XLogP4.34
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate (CID 169262567) is methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate is COC(=O)c1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F.
What is the InChIKey of methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
The InChIKey is FWVRWGQEFXJGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O5/c1-12-15-6-5-14(31-21-17(24)4-3-8-27-21)11-18(15)32-22(28)16(12)10-13-7-9-26-20(19(13)25)23(29)30-2/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate has a molecular weight of 438.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 169262567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).