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

C21H23ClO5 — CID 20988708

IUPAC3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H23ClO5/c1-4-25-19-13-16(6-8-20(23)24)5-7-18(19)27-10-9-26-17-11-14(2)21(22)15(3)12-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24)
InChIKeySTKPETJSMFGMSK-UHFFFAOYSA-N
MW390.86 g/mol
LogP4.91
Rot. Bonds9

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

3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 20988708) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID20988708
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C21H23ClO5/c1-4-25-19-13-16(6-8-20(23)24)5-7-18(19)27-10-9-26-17-11-14(2)21(22)15(3)12-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24)
InChIKeySTKPETJSMFGMSK-UHFFFAOYSA-N
XLogP4.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 54.91
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-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 20988708) is 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)ccc1OCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is STKPETJSMFGMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-4-25-19-13-16(6-8-20(23)24)5-7-18(19)27-10-9-26-17-11-14(2)21(22)15(3)12-17/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid?
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 390.86 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20988708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).