3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid

C17H14Cl2O4 — CID 20993022

IUPAC3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2O4/c18-13-4-7-16(15(19)11-13)23-10-9-22-14-5-1-12(2-6-14)3-8-17(20)21/h1-8,11H,9-10H2,(H,20,21)
InChIKeyJRMWZLFCDHZNND-UHFFFAOYSA-N
MW353.20 g/mol
LogP4.55
Rot. Bonds7

About 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20993022) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20993022
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2O4/c18-13-4-7-16(15(19)11-13)23-10-9-22-14-5-1-12(2-6-14)3-8-17(20)21/h1-8,11H,9-10H2,(H,20,21)
InChIKeyJRMWZLFCDHZNND-UHFFFAOYSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
3-[4-(2,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 22684235
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20993022) is 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JRMWZLFCDHZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O4/c18-13-4-7-16(15(19)11-13)23-10-9-22-14-5-1-12(2-6-14)3-8-17(20)21/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 353.20 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20993022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).