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

C18H17ClO5 — CID 20985993

IUPAC3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccccc1OCCOc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C18H17ClO5/c1-22-16-4-2-3-5-17(16)24-11-10-23-15-8-7-14(19)12-13(15)6-9-18(20)21/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyKDJBVUSFPFYTNG-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.90
Rot. Bonds8

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

3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20985993) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20985993
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccccc1OCCOc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C18H17ClO5/c1-22-16-4-2-3-5-17(16)24-11-10-23-15-8-7-14(19)12-13(15)6-9-18(20)21/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyKDJBVUSFPFYTNG-UHFFFAOYSA-N
XLogP3.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.90
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-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
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-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20985993) is 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid is COc1ccccc1OCCOc1ccc(Cl)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is KDJBVUSFPFYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-22-16-4-2-3-5-17(16)24-11-10-23-15-8-7-14(19)12-13(15)6-9-18(20)21/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 348.78 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20985993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).