dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate

C19H22BrNO4 — CID 2194715

IUPACdimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCCN1C=C(C(=O)OC)C(c2ccccc2Br)C(C(=O)OC)=C1
InChIInChI=1S/C19H22BrNO4/c1-4-5-10-21-11-14(18(22)24-2)17(15(12-21)19(23)25-3)13-8-6-7-9-16(13)20/h6-9,11-12,17H,4-5,10H2,1-3H3
InChIKeyHDGYJPNZMKAUMY-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.76
Rot. Bonds6

About dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 2194715) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate
PubChem CID2194715
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Namedimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCCN1C=C(C(=O)OC)C(c2ccccc2Br)C(C(=O)OC)=C1
InChIInChI=1S/C19H22BrNO4/c1-4-5-10-21-11-14(18(22)24-2)17(15(12-21)19(23)25-3)13-8-6-7-9-16(13)20/h6-9,11-12,17H,4-5,10H2,1-3H3
InChIKeyHDGYJPNZMKAUMY-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate (CID 2194715) is dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate is CCCCN1C=C(C(=O)OC)C(c2ccccc2Br)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is HDGYJPNZMKAUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-4-5-10-21-11-14(18(22)24-2)17(15(12-21)19(23)25-3)13-8-6-7-9-16(13)20/h6-9,11-12,17H,4-5,10H2,1-3H3.
What are the key properties of dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 408.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2194715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).