(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate

C20H17BrN2O4 — CID 55395363

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H17BrN2O4/c1-2-26-17-10-13(12-22)9-16(21)19(17)27-20(25)14-5-3-6-15(11-14)23-8-4-7-18(23)24/h3,5-6,9-11H,2,4,7-8H2,1H3
InChIKeyYYUFMJVZEMLSAV-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.07
Rot. Bonds5

About (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate

(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 55395363) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID55395363
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H17BrN2O4/c1-2-26-17-10-13(12-22)9-16(21)19(17)27-20(25)14-5-3-6-15(11-14)23-8-4-7-18(23)24/h3,5-6,9-11H,2,4,7-8H2,1H3
InChIKeyYYUFMJVZEMLSAV-UHFFFAOYSA-N
XLogP4.07
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55332788
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
(2-bromo-4-cyano-6-ethoxyphenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666736
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 95967526
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55388318

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate (CID 55395363) is (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is YYUFMJVZEMLSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-2-26-17-10-13(12-22)9-16(21)19(17)27-20(25)14-5-3-6-15(11-14)23-8-4-7-18(23)24/h3,5-6,9-11H,2,4,7-8H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 429.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55395363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).