(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate

C20H17BrN2O5 — CID 24524803

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)ccc1OCC(=O)Oc1c(Br)cc(C#N)cc1OCC
InChIInChI=1S/C20H17BrN2O5/c1-3-25-17-8-13(10-22)5-6-16(17)27-12-19(24)28-20-15(21)7-14(11-23)9-18(20)26-4-2/h5-9H,3-4,12H2,1-2H3
InChIKeyXCSFAOKZEXMZGP-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.97
Rot. Bonds8

About (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate

(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate (PubChem CID 24524803) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
PubChem CID24524803
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)ccc1OCC(=O)Oc1c(Br)cc(C#N)cc1OCC
InChIInChI=1S/C20H17BrN2O5/c1-3-25-17-8-13(10-22)5-6-16(17)27-12-19(24)28-20-15(21)7-14(11-23)9-18(20)26-4-2/h5-9H,3-4,12H2,1-2H3
InChIKeyXCSFAOKZEXMZGP-UHFFFAOYSA-N
XLogP3.97
TPSA101.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
CID 31013678
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(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
(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate
CID 4247718
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate (CID 24524803) is (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate is CCOc1cc(C#N)ccc1OCC(=O)Oc1c(Br)cc(C#N)cc1OCC.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate?
The InChIKey is XCSFAOKZEXMZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-3-25-17-8-13(10-22)5-6-16(17)27-12-19(24)28-20-15(21)7-14(11-23)9-18(20)26-4-2/h5-9H,3-4,12H2,1-2H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate has a molecular weight of 445.27 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate is sourced from PubChem (CID 24524803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).