pyridin-4-yl 3,4-dimethylbenzoate

C14H13NO2 — CID 130399846

IUPACpyridin-4-yl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccncc2)cc1C
InChIInChI=1S/C14H13NO2/c1-10-3-4-12(9-11(10)2)14(16)17-13-5-7-15-8-6-13/h3-9H,1-2H3
InChIKeyQGUFXPLKLYIVPE-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.92
Rot. Bonds2

About pyridin-4-yl 3,4-dimethylbenzoate

pyridin-4-yl 3,4-dimethylbenzoate (PubChem CID 130399846) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is pyridin-4-yl 3,4-dimethylbenzoate.

Molecular Properties

Compound Namepyridin-4-yl 3,4-dimethylbenzoate
PubChem CID130399846
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namepyridin-4-yl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccncc2)cc1C
InChIInChI=1S/C14H13NO2/c1-10-3-4-12(9-11(10)2)14(16)17-13-5-7-15-8-6-13/h3-9H,1-2H3
InChIKeyQGUFXPLKLYIVPE-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-4-yl 4-methylbenzoate
CID 12624128
chloro 3,4-dimethylbenzoate
CID 174727966
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
CID 157093755
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
CID 4582342

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 3,4-dimethylbenzoate?
The IUPAC name of pyridin-4-yl 3,4-dimethylbenzoate (CID 130399846) is pyridin-4-yl 3,4-dimethylbenzoate.
What is the SMILES notation for pyridin-4-yl 3,4-dimethylbenzoate?
The canonical SMILES for pyridin-4-yl 3,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccncc2)cc1C.
What is the InChIKey of pyridin-4-yl 3,4-dimethylbenzoate?
The InChIKey is QGUFXPLKLYIVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-3-4-12(9-11(10)2)14(16)17-13-5-7-15-8-6-13/h3-9H,1-2H3.
What are the key properties of pyridin-4-yl 3,4-dimethylbenzoate?
pyridin-4-yl 3,4-dimethylbenzoate has a molecular weight of 227.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 3,4-dimethylbenzoate is sourced from PubChem (CID 130399846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).