ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate

C19H17BrClNO3 — CID 143122010

IUPACethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1C
InChIInChI=1S/C19H17BrClNO3/c1-3-24-18(23)7-5-14-4-6-17(20)19(12(14)2)25-16-9-13(11-22)8-15(21)10-16/h4,6,8-10H,3,5,7H2,1-2H3
InChIKeyURBQFAIKPZXRGU-UHFFFAOYSA-N
MW422.71 g/mol
LogP5.57
Rot. Bonds6

About ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate

ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate (PubChem CID 143122010) has the molecular formula C19H17BrClNO3 and a molecular weight of 422.71 g/mol. Its IUPAC name is ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
PubChem CID143122010
Molecular FormulaC19H17BrClNO3
Molecular Weight422.71 g/mol
Exact Mass421.01
IUPAC Nameethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1C
InChIInChI=1S/C19H17BrClNO3/c1-3-24-18(23)7-5-14-4-6-17(20)19(12(14)2)25-16-9-13(11-22)8-15(21)10-16/h4,6,8-10H,3,5,7H2,1-2H3
InChIKeyURBQFAIKPZXRGU-UHFFFAOYSA-N
XLogP5.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
CID 176697447
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane
CID 159914569
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate (CID 143122010) is ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate is CCOC(=O)CCc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1C.
What is the InChIKey of ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate?
The InChIKey is URBQFAIKPZXRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO3/c1-3-24-18(23)7-5-14-4-6-17(20)19(12(14)2)25-16-9-13(11-22)8-15(21)10-16/h4,6,8-10H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate?
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate has a molecular weight of 422.71 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate is sourced from PubChem (CID 143122010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).