methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate

C15H16BrNO4 — CID 170727955

IUPACmethyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)c(OCC2=CCNCC2)c1C=O
InChIInChI=1S/C15H16BrNO4/c1-20-15(19)11-2-3-13(16)14(12(11)8-18)21-9-10-4-6-17-7-5-10/h2-4,8,17H,5-7,9H2,1H3
InChIKeySOUOYZWXQDUDDC-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.35
Rot. Bonds5

About methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate

methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate (PubChem CID 170727955) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate
PubChem CID170727955
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Namemethyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)c(OCC2=CCNCC2)c1C=O
InChIInChI=1S/C15H16BrNO4/c1-20-15(19)11-2-3-13(16)14(12(11)8-18)21-9-10-4-6-17-7-5-10/h2-4,8,17H,5-7,9H2,1H3
InChIKeySOUOYZWXQDUDDC-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]-4-bromobenzene-1,2-dicarboxylate
CID 169103687
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057
2-bromo-4-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487324
4-(hydroperoxymethyl)-1,2,3,6-tetrahydropyridine
CID 20682508
methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
CID 61390817
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide
CID 114693648
methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)carbamate
CID 114694270
methyl 2-formyl-3-propoxybenzoate
CID 170129671
methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
CID 175626088
methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate
CID 100712300
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate?
The IUPAC name of methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate (CID 170727955) is methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate is COC(=O)c1ccc(Br)c(OCC2=CCNCC2)c1C=O.
What is the InChIKey of methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate?
The InChIKey is SOUOYZWXQDUDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-20-15(19)11-2-3-13(16)14(12(11)8-18)21-9-10-4-6-17-7-5-10/h2-4,8,17H,5-7,9H2,1H3.
What are the key properties of methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate?
methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate has a molecular weight of 354.20 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-formyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzoate is sourced from PubChem (CID 170727955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).