butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate

C18H20ClNO3 — CID 130277906

IUPACbutyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(-c2cnc(OC)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H20ClNO3/c1-4-5-8-23-18(21)13-6-7-15(12(2)9-13)14-10-16(19)17(22-3)20-11-14/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyGEHCRHPSRBSUQM-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.68
Rot. Bonds6

About butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate

butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate (PubChem CID 130277906) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate
PubChem CID130277906
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Namebutyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate
SMILESCCCCOC(=O)c1ccc(-c2cnc(OC)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H20ClNO3/c1-4-5-8-23-18(21)13-6-7-15(12(2)9-13)14-10-16(19)17(22-3)20-11-14/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyGEHCRHPSRBSUQM-UHFFFAOYSA-N
XLogP4.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.68
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

heptyl 3,4-dichlorobenzoate
CID 122397829
butyl 4-fluoro-3-methylbenzoate
CID 63297434
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
CID 146504655
hexyl 3,4-dimethylbenzoate
CID 91752170
butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640
4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoic acid
CID 90009122
butyl 4-(diethylamino)-3-methylbenzoate
CID 174733278
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate?
The IUPAC name of butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate (CID 130277906) is butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate.
What is the SMILES notation for butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate?
The canonical SMILES for butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate is CCCCOC(=O)c1ccc(-c2cnc(OC)c(Cl)c2)c(C)c1.
What is the InChIKey of butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate?
The InChIKey is GEHCRHPSRBSUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-4-5-8-23-18(21)13-6-7-15(12(2)9-13)14-10-16(19)17(22-3)20-11-14/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate?
butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate has a molecular weight of 333.82 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-chloro-6-methoxy-3-pyridinyl)-3-methylbenzoate is sourced from PubChem (CID 130277906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).