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

C21H23ClO5 — CID 22686730

IUPAC3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCCOc1cc(C)ccc1C
InChIInChI=1S/C21H23ClO5/c1-4-25-19-13-16(7-8-20(23)24)12-17(22)21(19)27-10-9-26-18-11-14(2)5-6-15(18)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyCWUGMUDCWBPMMD-UHFFFAOYSA-N
MW390.86 g/mol
LogP4.91
Rot. Bonds9

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

3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid (PubChem CID 22686730) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
PubChem CID22686730
Molecular FormulaC21H23ClO5
Molecular Weight390.86 g/mol
Exact Mass390.12
IUPAC Name3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCCOc1cc(C)ccc1C
InChIInChI=1S/C21H23ClO5/c1-4-25-19-13-16(7-8-20(23)24)12-17(22)21(19)27-10-9-26-18-11-14(2)5-6-15(18)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyCWUGMUDCWBPMMD-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-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
(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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 20990035

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid (CID 22686730) is 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)cc(Cl)c1OCCOc1cc(C)ccc1C.
What is the InChIKey of 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is CWUGMUDCWBPMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-4-25-19-13-16(7-8-20(23)24)12-17(22)21(19)27-10-9-26-18-11-14(2)5-6-15(18)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-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-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 22686730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).