methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate

C16H17NO3 — CID 132587685

IUPACmethyl 4-(3-phenylpropoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1OCCCc1ccccc1
InChIInChI=1S/C16H17NO3/c1-19-16(18)14-12-17-10-9-15(14)20-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyGOECQDZQNZMPDK-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.88
Rot. Bonds6

About methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate

methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate (PubChem CID 132587685) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-phenylpropoxy)pyridine-3-carboxylate
PubChem CID132587685
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-(3-phenylpropoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1OCCCc1ccccc1
InChIInChI=1S/C16H17NO3/c1-19-16(18)14-12-17-10-9-15(14)20-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyGOECQDZQNZMPDK-UHFFFAOYSA-N
XLogP2.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 172681586
methyl 4-(2-methylbutoxy)pyridine-3-carboxylate
CID 132587596
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxylic acid
CID 102383084
4-[3-(dimethylamino)propoxy]pyridine-3-carboxylic acid
CID 81225280
4-octoxypyridine-3-carboxylic acid
CID 81226157
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
8-(3-phenylpropoxy)-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 127050455
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
methyl 3-anilinopyridine-4-carboxylate
CID 14221935
methyl 4-methylpyridine-3-carboxylate
CID 10877301

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate (CID 132587685) is methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate is COC(=O)c1cnccc1OCCCc1ccccc1.
What is the InChIKey of methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate?
The InChIKey is GOECQDZQNZMPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-16(18)14-12-17-10-9-15(14)20-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate?
methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate is sourced from PubChem (CID 132587685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).