phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate

C18H21NO3 — CID 121290129

IUPACphenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
SMILESCCCCOc1cnc(C)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C18H21NO3/c1-4-5-11-21-16-12-19-14(3)13(2)17(16)18(20)22-15-9-7-6-8-10-15/h6-10,12H,4-5,11H2,1-3H3
InChIKeyGDFMWZQOWSGOMV-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.10
Rot. Bonds6

About phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate

phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate (PubChem CID 121290129) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate.

Molecular Properties

Compound Namephenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
PubChem CID121290129
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namephenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
SMILESCCCCOc1cnc(C)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C18H21NO3/c1-4-5-11-21-16-12-19-14(3)13(2)17(16)18(20)22-15-9-7-6-8-10-15/h6-10,12H,4-5,11H2,1-3H3
InChIKeyGDFMWZQOWSGOMV-UHFFFAOYSA-N
XLogP4.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88581829
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CID 88581867
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88582044
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phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
CID 88582085
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CID 174915519
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CID 88581960

Frequently Asked Questions

What is the IUPAC name of phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate?
The IUPAC name of phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate (CID 121290129) is phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate.
What is the SMILES notation for phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate?
The canonical SMILES for phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate is CCCCOc1cnc(C)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate?
The InChIKey is GDFMWZQOWSGOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-5-11-21-16-12-19-14(3)13(2)17(16)18(20)22-15-9-7-6-8-10-15/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate?
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate is sourced from PubChem (CID 121290129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).