tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate

C22H21NO2 — CID 174627980

IUPACtert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccncc2-c2ccccc2)c1
InChIInChI=1S/C22H21NO2/c1-22(2,3)25-21(24)18-11-7-10-17(14-18)19-12-13-23-15-20(19)16-8-5-4-6-9-16/h4-15H,1-3H3
InChIKeyUJTCUEBNIHOROK-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate

tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate (PubChem CID 174627980) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
PubChem CID174627980
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccncc2-c2ccccc2)c1
InChIInChI=1S/C22H21NO2/c1-22(2,3)25-21(24)18-11-7-10-17(14-18)19-12-13-23-15-20(19)16-8-5-4-6-9-16/h4-15H,1-3H3
InChIKeyUJTCUEBNIHOROK-UHFFFAOYSA-N
XLogP5.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
tert-butyl 2-(4-chloro-3-pyridinyl)pyridine-4-carboxylate
CID 139447976
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
3-(3-carboxyphenyl)pyridine-4-carboxylic acid
CID 53223171
CID 162139404
CID 162139404
4-(3-acetylphenyl)pyridine-3-carboxylic acid
CID 53229293
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
CID 68910825
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate?
The IUPAC name of tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate (CID 174627980) is tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate.
What is the SMILES notation for tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate?
The canonical SMILES for tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate is CC(C)(C)OC(=O)c1cccc(-c2ccncc2-c2ccccc2)c1.
What is the InChIKey of tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate?
The InChIKey is UJTCUEBNIHOROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-22(2,3)25-21(24)18-11-7-10-17(14-18)19-12-13-23-15-20(19)16-8-5-4-6-9-16/h4-15H,1-3H3.
What are the key properties of tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate?
tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate has a molecular weight of 331.42 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate is sourced from PubChem (CID 174627980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).