6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid

C19H20BrNO5 — CID 67665654

IUPAC6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid
SMILESCCCCn1c(Cc2ccc(Br)cc2)c(C(=O)OC)cc(C(=O)O)c1=O
InChIInChI=1S/C19H20BrNO5/c1-3-4-9-21-16(10-12-5-7-13(20)8-6-12)14(19(25)26-2)11-15(17(21)22)18(23)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,24)
InChIKeyFIVPVUTXHALSNY-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.49
Rot. Bonds7

About 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid

6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid (PubChem CID 67665654) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid
PubChem CID67665654
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid
SMILESCCCCn1c(Cc2ccc(Br)cc2)c(C(=O)OC)cc(C(=O)O)c1=O
InChIInChI=1S/C19H20BrNO5/c1-3-4-9-21-16(10-12-5-7-13(20)8-6-12)14(19(25)26-2)11-15(17(21)22)18(23)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,24)
InChIKeyFIVPVUTXHALSNY-UHFFFAOYSA-N
XLogP3.49
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid (CID 67665654) is 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid is CCCCn1c(Cc2ccc(Br)cc2)c(C(=O)OC)cc(C(=O)O)c1=O.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is FIVPVUTXHALSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-3-4-9-21-16(10-12-5-7-13(20)8-6-12)14(19(25)26-2)11-15(17(21)22)18(23)24/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,24).
What are the key properties of 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid?
6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 67665654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).