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

C20H21ClO4 — CID 20988869

IUPAC3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(C)c(OCCOc2ccc(Cl)cc2C=CC(=O)O)c1
InChIInChI=1S/C20H21ClO4/c1-13-10-14(2)15(3)19(11-13)25-9-8-24-18-6-5-17(21)12-16(18)4-7-20(22)23/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)
InChIKeyOONWIQQLOQWILV-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.82
Rot. Bonds7

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

3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20988869) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20988869
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(C)c(OCCOc2ccc(Cl)cc2C=CC(=O)O)c1
InChIInChI=1S/C20H21ClO4/c1-13-10-14(2)15(3)19(11-13)25-9-8-24-18-6-5-17(21)12-16(18)4-7-20(22)23/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)
InChIKeyOONWIQQLOQWILV-UHFFFAOYSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.82
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-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20988869) is 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cc(C)c(C)c(OCCOc2ccc(Cl)cc2C=CC(=O)O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is OONWIQQLOQWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-13-10-14(2)15(3)19(11-13)25-9-8-24-18-6-5-17(21)12-16(18)4-7-20(22)23/h4-7,10-12H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 360.84 g/mol, XLogP of 4.82, 7 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-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20988869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).