ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate

C16H15BrClNO3 — CID 134458565

IUPACethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)cc(Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C16H15BrClNO3/c1-3-22-16(21)14-13(18)9-12(19(2)15(14)20)8-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyPOGBUADJFWQMNT-UHFFFAOYSA-N
MW384.66 g/mol
LogP3.57
Rot. Bonds4

About ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate

ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate (PubChem CID 134458565) has the molecular formula C16H15BrClNO3 and a molecular weight of 384.66 g/mol. Its IUPAC name is ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate
PubChem CID134458565
Molecular FormulaC16H15BrClNO3
Molecular Weight384.66 g/mol
Exact Mass382.99
IUPAC Nameethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)cc(Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C16H15BrClNO3/c1-3-22-16(21)14-13(18)9-12(19(2)15(14)20)8-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyPOGBUADJFWQMNT-UHFFFAOYSA-N
XLogP3.57
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate (CID 134458565) is ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate is CCOC(=O)c1c(Cl)cc(Cc2ccc(Br)cc2)n(C)c1=O.
What is the InChIKey of ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate?
The InChIKey is POGBUADJFWQMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO3/c1-3-22-16(21)14-13(18)9-12(19(2)15(14)20)8-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate?
ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate has a molecular weight of 384.66 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-bromophenyl)methyl]-4-chloro-1-methyl-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 134458565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).