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

C24H16F2N2O7 — CID 169262701

IUPACmethoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)OC(=O)c1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C24H16F2N2O7/c1-12-15-6-5-14(33-21-17(25)4-3-8-28-21)11-18(15)34-22(29)16(12)10-13-7-9-27-20(19(13)26)23(30)35-24(31)32-2/h3-9,11H,10H2,1-2H3
InChIKeyXVBIRKSRPAVCSF-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.48
Rot. Bonds5

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

methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate (PubChem CID 169262701) has the molecular formula C24H16F2N2O7 and a molecular weight of 482.40 g/mol. Its IUPAC name is methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate
PubChem CID169262701
Molecular FormulaC24H16F2N2O7
Molecular Weight482.40 g/mol
Exact Mass482.09
IUPAC Namemethoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)OC(=O)c1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C24H16F2N2O7/c1-12-15-6-5-14(33-21-17(25)4-3-8-28-21)11-18(15)34-22(29)16(12)10-13-7-9-27-20(19(13)26)23(30)35-24(31)32-2/h3-9,11H,10H2,1-2H3
InChIKeyXVBIRKSRPAVCSF-UHFFFAOYSA-N
XLogP4.48
TPSA117.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate (CID 169262701) is methoxycarbonyl 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 methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate is COC(=O)OC(=O)c1nccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F.
What is the InChIKey of methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
The InChIKey is XVBIRKSRPAVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O7/c1-12-15-6-5-14(33-21-17(25)4-3-8-28-21)11-18(15)34-22(29)16(12)10-13-7-9-27-20(19(13)26)23(30)35-24(31)32-2/h3-9,11H,10H2,1-2H3.
What are the key properties of methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate?
methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate has a molecular weight of 482.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 3-fluoro-4-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 169262701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).