ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate

C19H23Cl2NO4 — CID 67635051

IUPACethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate
SMILESCCOC(=O)C(C(C)OC1CCCOC1)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO4/c1-3-25-19(23)18(12(2)26-14-5-4-8-24-11-14)15(10-22)13-6-7-16(20)17(21)9-13/h6-7,9,12,14-15,18H,3-5,8,11H2,1-2H3
InChIKeyFXFUWXJDUHYING-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate

ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate (PubChem CID 67635051) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate.

Molecular Properties

Compound Nameethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate
PubChem CID67635051
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Nameethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate
SMILESCCOC(=O)C(C(C)OC1CCCOC1)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO4/c1-3-25-19(23)18(12(2)26-14-5-4-8-24-11-14)15(10-22)13-6-7-16(20)17(21)9-13/h6-7,9,12,14-15,18H,3-5,8,11H2,1-2H3
InChIKeyFXFUWXJDUHYING-UHFFFAOYSA-N
XLogP4.36
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
CID 63952950
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
CID 129386184
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
ethyl 2-(butan-2-ylamino)-2-(3,4-dichlorophenyl)acetate
CID 54908339
N-[1-(3,4-dichlorophenyl)ethyl]oxolane-2-carboxamide
CID 47004753
diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate
CID 15461983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate?
The IUPAC name of ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate (CID 67635051) is ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate.
What is the SMILES notation for ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate?
The canonical SMILES for ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate is CCOC(=O)C(C(C)OC1CCCOC1)C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate?
The InChIKey is FXFUWXJDUHYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c1-3-25-19(23)18(12(2)26-14-5-4-8-24-11-14)15(10-22)13-6-7-16(20)17(21)9-13/h6-7,9,12,14-15,18H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate?
ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate has a molecular weight of 400.30 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate is sourced from PubChem (CID 67635051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).