ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate

C23H24BrFN2O4 — CID 90815337

IUPACethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNO2.C7H6BrNO2.C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;1-11-7(10)5-3-2-4-9-6(5)8;1-2/h2-8H,9H2,1H3;2-4H,1H3;1-2H3
InChIKeyXVTCWEDJWKJRAG-UHFFFAOYSA-N
MW491.36 g/mol
LogP5.26
Rot. Bonds4

About ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate

ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 90815337) has the molecular formula C23H24BrFN2O4 and a molecular weight of 491.36 g/mol. Its IUPAC name is ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID90815337
Molecular FormulaC23H24BrFN2O4
Molecular Weight491.36 g/mol
Exact Mass490.09
IUPAC Nameethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNO2.C7H6BrNO2.C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;1-11-7(10)5-3-2-4-9-6(5)8;1-2/h2-8H,9H2,1H3;2-4H,1H3;1-2H3
InChIKeyXVTCWEDJWKJRAG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
3-Pyridinecarboxylic acid, 2,9-diethyl-2,9-dimethyl-1,10-decanediyl ester
CID 3069686
3-Pyridinecarboxylic acid, 2,9-dimethyl-2,9-dipropyl-1,10-decanediyl ester
CID 3069687
3-Pyridinecarboxylic acid, 2,10-diethyl-2,10-dimethyl-1,11-undecanediyl ester
CID 3069689
3-Pyridinecarboxylic acid, 2,11-diethyl-2,11-dimethyl-1,12-dodecanediyl ester
CID 3069690
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Methyl 6-phenylnicotinate
CID 13129505
Methyl 6-bromoquinoline-3-carboxylate
CID 53465709
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Methyl 4-(4-fluorophenyl)nicotinate
CID 11806499
Dimethyl [2,2'-bipyridine]-3,3'-dicarboxylate
CID 417467

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (CID 90815337) is ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1cccc(F)c1.
What is the InChIKey of ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is XVTCWEDJWKJRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C7H6BrNO2.C2H6/c1-18-14(17)12-6-3-7-16-13(12)9-10-4-2-5-11(15)8-10;1-11-7(10)5-3-2-4-9-6(5)8;1-2/h2-8H,9H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
ethane;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-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 2-bromopyridine-3-carboxylate;methyl 2-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 90815337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).