ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate

C20H23ClO4 — CID 10690059

IUPACethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)cc(OC)c1OCCc1ccccc1
InChIInChI=1S/C20H23ClO4/c1-3-24-19(22)10-9-16-13-17(21)14-18(23-2)20(16)25-12-11-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyPGTQYLCKHWQGFX-UHFFFAOYSA-N
MW362.85 g/mol
LogP4.47
Rot. Bonds9

About ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate

ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate (PubChem CID 10690059) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate
PubChem CID10690059
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Nameethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)cc(OC)c1OCCc1ccccc1
InChIInChI=1S/C20H23ClO4/c1-3-24-19(22)10-9-16-13-17(21)14-18(23-2)20(16)25-12-11-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyPGTQYLCKHWQGFX-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-chloronaphthalen-1-yl)propanoate
CID 175159774
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
CID 20989565
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
CID 54494759
(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51988416
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
2-[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]ethanamine
CID 20986329

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate (CID 10690059) is ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate is CCOC(=O)CCc1cc(Cl)cc(OC)c1OCCc1ccccc1.
What is the InChIKey of ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate?
The InChIKey is PGTQYLCKHWQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-3-24-19(22)10-9-16-13-17(21)14-18(23-2)20(16)25-12-11-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3.
What are the key properties of ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate?
ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate has a molecular weight of 362.85 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate is sourced from PubChem (CID 10690059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).