methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate

C17H17BrFNO3 — CID 58360701

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(Cc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C17H17BrFNO3/c1-4-10-7-13(17(22)23-3)15(20(2)16(10)21)8-11-5-6-12(18)9-14(11)19/h5-7,9H,4,8H2,1-3H3
InChIKeyGKXRDFJEPLNMRA-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 58360701) has the molecular formula C17H17BrFNO3 and a molecular weight of 382.23 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID58360701
Molecular FormulaC17H17BrFNO3
Molecular Weight382.23 g/mol
Exact Mass381.04
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(Cc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C17H17BrFNO3/c1-4-10-7-13(17(22)23-3)15(20(2)16(10)21)8-11-5-6-12(18)9-14(11)19/h5-7,9H,4,8H2,1-3H3
InChIKeyGKXRDFJEPLNMRA-UHFFFAOYSA-N
XLogP3.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 660131
ethyl 6-[(3-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 78425908
ethyl 6-[(4-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275284
ethyl 5-[(4-bromophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688819
2-[(4-Bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360697
5-Bromo-2-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxylic acid
CID 58360742
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-1-methyl-6-oxopyridine-3-carboxylate
CID 58360800
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
Methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360866
3-[(4-Bromo-2-fluorophenyl)methyl]-4-methyl-5-propan-2-yl-1,3-oxazine-2,6-dione
CID 87311443
3-[(4-Bromo-2-fluorophenyl)methyl]-4-methyl-5-propyl-1,3-oxazine-2,6-dione
CID 87311444
methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate
CID 145355756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate (CID 58360701) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate is CCc1cc(C(=O)OC)c(Cc2ccc(Br)cc2F)n(C)c1=O.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is GKXRDFJEPLNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO3/c1-4-10-7-13(17(22)23-3)15(20(2)16(10)21)8-11-5-6-12(18)9-14(11)19/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 382.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 58360701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).