phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate

C17H17BrClNO3 — CID 88567667

IUPACphenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
SMILESCCCCOc1c(Br)nc(Cl)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C17H17BrClNO3/c1-3-4-10-22-14-13(11(2)16(19)20-15(14)18)17(21)23-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyDTUDJFPMXYCAOO-UHFFFAOYSA-N
MW398.68 g/mol
LogP5.20
Rot. Bonds6

About phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate

phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate (PubChem CID 88567667) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
PubChem CID88567667
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Namephenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
SMILESCCCCOc1c(Br)nc(Cl)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C17H17BrClNO3/c1-3-4-10-22-14-13(11(2)16(19)20-15(14)18)17(21)23-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3
InChIKeyDTUDJFPMXYCAOO-UHFFFAOYSA-N
XLogP5.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
CID 88582085
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
acetic acid;butoxybenzene
CID 162338086
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
(4-phenylphenyl) 2,4,6-trichloropyrimidine-5-carboxylate
CID 71411971
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058

Frequently Asked Questions

What is the IUPAC name of phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate?
The IUPAC name of phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate (CID 88567667) is phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate.
What is the SMILES notation for phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate?
The canonical SMILES for phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate is CCCCOc1c(Br)nc(Cl)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate?
The InChIKey is DTUDJFPMXYCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-3-4-10-22-14-13(11(2)16(19)20-15(14)18)17(21)23-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3.
What are the key properties of phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate?
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate has a molecular weight of 398.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate is sourced from PubChem (CID 88567667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).