(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate

C19H17BrN2O4 — CID 55380659

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C19H17BrN2O4/c1-3-25-17-9-14(10-21)8-16(20)18(17)26-19(24)15-6-4-13(5-7-15)11-22-12(2)23/h4-9H,3,11H2,1-2H3,(H,22,23)
InChIKeyBVPLBZIQANCQIB-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.57
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate

(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate (PubChem CID 55380659) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
PubChem CID55380659
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C19H17BrN2O4/c1-3-25-17-9-14(10-21)8-16(20)18(17)26-19(24)15-6-4-13(5-7-15)11-22-12(2)23/h4-9H,3,11H2,1-2H3,(H,22,23)
InChIKeyBVPLBZIQANCQIB-UHFFFAOYSA-N
XLogP3.57
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55395363
4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45304579
methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
CID 55386442
(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
CID 46819914
dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
CID 26943688
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55332788
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38404664
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate (CID 55380659) is (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate?
The InChIKey is BVPLBZIQANCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-3-25-17-9-14(10-21)8-16(20)18(17)26-19(24)15-6-4-13(5-7-15)11-22-12(2)23/h4-9H,3,11H2,1-2H3,(H,22,23).
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate has a molecular weight of 417.26 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 55380659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).