3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid

C19H18Cl2O5 — CID 20984441

IUPAC3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCCOc1ccccc1Cl
InChIInChI=1S/C19H18Cl2O5/c1-2-24-17-12-13(7-8-18(22)23)11-15(21)19(17)26-10-9-25-16-6-4-3-5-14(16)20/h3-8,11-12H,2,9-10H2,1H3,(H,22,23)
InChIKeyJPSGFHLORPWDHL-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.95
Rot. Bonds9

About 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid

3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid (PubChem CID 20984441) has the molecular formula C19H18Cl2O5 and a molecular weight of 397.25 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
PubChem CID20984441
Molecular FormulaC19H18Cl2O5
Molecular Weight397.25 g/mol
Exact Mass396.05
IUPAC Name3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCCOc1ccccc1Cl
InChIInChI=1S/C19H18Cl2O5/c1-2-24-17-12-13(7-8-18(22)23)11-15(21)19(17)26-10-9-25-16-6-4-3-5-14(16)20/h3-8,11-12H,2,9-10H2,1H3,(H,22,23)
InChIKeyJPSGFHLORPWDHL-UHFFFAOYSA-N
XLogP4.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 91689345
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid (CID 20984441) is 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)cc(Cl)c1OCCOc1ccccc1Cl.
What is the InChIKey of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is JPSGFHLORPWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O5/c1-2-24-17-12-13(7-8-18(22)23)11-15(21)19(17)26-10-9-25-16-6-4-3-5-14(16)20/h3-8,11-12H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 397.25 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20984441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).