ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate

C23H24BrFN2O4 — CID 91449936

IUPACethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate
SMILESCC.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNO2.C7H6BrNO2.C2H6/c1-18-14(17)13-5-6-16-9-11(13)7-10-3-2-4-12(15)8-10;1-11-7(10)5-2-3-9-4-6(5)8;1-2/h2-6,8-9H,7H2,1H3;2-4H,1H3;1-2H3
InChIKeyFTKHKDHMJROGEK-UHFFFAOYSA-N
MW491.36 g/mol
LogP5.26
Rot. Bonds4

About ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate

ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate (PubChem CID 91449936) has the molecular formula C23H24BrFN2O4 and a molecular weight of 491.36 g/mol. Its IUPAC name is ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate
PubChem CID91449936
Molecular FormulaC23H24BrFN2O4
Molecular Weight491.36 g/mol
Exact Mass490.09
IUPAC Nameethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate
SMILESCC.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNO2.C7H6BrNO2.C2H6/c1-18-14(17)13-5-6-16-9-11(13)7-10-3-2-4-12(15)8-10;1-11-7(10)5-2-3-9-4-6(5)8;1-2/h2-6,8-9H,7H2,1H3;2-4H,1H3;1-2H3
InChIKeyFTKHKDHMJROGEK-UHFFFAOYSA-N
XLogP5.26
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate?
The IUPAC name of ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate (CID 91449936) is ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate?
The canonical SMILES for ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate is CC.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cccc(F)c1.
What is the InChIKey of ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate?
The InChIKey is FTKHKDHMJROGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C7H6BrNO2.C2H6/c1-18-14(17)13-5-6-16-9-11(13)7-10-3-2-4-12(15)8-10;1-11-7(10)5-2-3-9-4-6(5)8;1-2/h2-6,8-9H,7H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate?
ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate has a molecular weight of 491.36 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(3-fluorophenyl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 91449936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).