3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C23H19ClO4 — CID 22680952

IUPAC3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19ClO4/c24-20-9-12-22(19(16-20)8-13-23(25)26)28-15-14-27-21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-13,16H,14-15H2,(H,25,26)
InChIKeyQZWJGXGZRXTGJK-UHFFFAOYSA-N
MW394.85 g/mol
LogP5.56
Rot. Bonds8

About 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22680952) has the molecular formula C23H19ClO4 and a molecular weight of 394.85 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22680952
Molecular FormulaC23H19ClO4
Molecular Weight394.85 g/mol
Exact Mass394.10
IUPAC Name3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19ClO4/c24-20-9-12-22(19(16-20)8-13-23(25)26)28-15-14-27-21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-13,16H,14-15H2,(H,25,26)
InChIKeyQZWJGXGZRXTGJK-UHFFFAOYSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.85
LogP ≤ 55.56
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-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988869
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22680952) is 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)ccc1OCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is QZWJGXGZRXTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO4/c24-20-9-12-22(19(16-20)8-13-23(25)26)28-15-14-27-21-10-6-18(7-11-21)17-4-2-1-3-5-17/h1-13,16H,14-15H2,(H,25,26).
What are the key properties of 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 394.85 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22680952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).