ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate

C16H15Cl2FN2O4 — CID 139884477

IUPACethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2ncnc(C(C)O)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2FN2O4/c1-3-24-13(23)6-25-12-4-9(11(19)5-10(12)17)16-14(18)15(8(2)22)20-7-21-16/h4-5,7-8,22H,3,6H2,1-2H3
InChIKeyMYISBDJMKXXAER-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.58
Rot. Bonds6

About ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate

ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate (PubChem CID 139884477) has the molecular formula C16H15Cl2FN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate
PubChem CID139884477
Molecular FormulaC16H15Cl2FN2O4
Molecular Weight389.21 g/mol
Exact Mass388.04
IUPAC Nameethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2ncnc(C(C)O)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2FN2O4/c1-3-24-13(23)6-25-12-4-9(11(19)5-10(12)17)16-14(18)15(8(2)22)20-7-21-16/h4-5,7-8,22H,3,6H2,1-2H3
InChIKeyMYISBDJMKXXAER-UHFFFAOYSA-N
XLogP3.58
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 22359301
2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid
CID 150148923
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
methyl 2-[2-chloro-5-[5-chloro-1-(difluoromethyl)-2-methylimidazol-4-yl]-4-fluorophenoxy]acetate
CID 19959935
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine
CID 142043392
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 172823112
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
ethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenoxy]-2-methoxyacetate
CID 134209488
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate (CID 139884477) is ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate is CCOC(=O)COc1cc(-c2ncnc(C(C)O)c2Cl)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate?
The InChIKey is MYISBDJMKXXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O4/c1-3-24-13(23)6-25-12-4-9(11(19)5-10(12)17)16-14(18)15(8(2)22)20-7-21-16/h4-5,7-8,22H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate?
ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate has a molecular weight of 389.21 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-[5-chloro-6-(1-hydroxyethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 139884477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).