tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate

C23H23NO3 — CID 57423706

IUPACtert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(C(=O)c2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C23H23NO3/c1-23(2,3)27-21(25)16-24-19(17-10-6-4-7-11-17)14-15-20(24)22(26)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3
InChIKeyFYMOJESQNBDDDD-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate

tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate (PubChem CID 57423706) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate
PubChem CID57423706
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nametert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(C(=O)c2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C23H23NO3/c1-23(2,3)27-21(25)16-24-19(17-10-6-4-7-11-17)14-15-20(24)22(26)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3
InChIKeyFYMOJESQNBDDDD-UHFFFAOYSA-N
XLogP4.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(4-hydroxyphenyl)-5-phenylpyrrol-1-yl]acetate
CID 57423685
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
CID 162139404
CID 162139404
tert-butyl 2-(3-amino-2-oxo-6-propan-2-yl-1-pyridinyl)acetate
CID 22178631
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
2,2-dimethylpropane;diphenylmethanone
CID 159191976
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
CID 22612542
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid
CID 68687624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate (CID 57423706) is tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(C(=O)c2ccccc2)ccc1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate?
The InChIKey is FYMOJESQNBDDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-23(2,3)27-21(25)16-24-19(17-10-6-4-7-11-17)14-15-20(24)22(26)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3.
What are the key properties of tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate?
tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate has a molecular weight of 361.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-benzoyl-5-phenylpyrrol-1-yl)acetate is sourced from PubChem (CID 57423706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).