2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid

C25H22Cl2O4 — CID 163497951

IUPAC2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid
SMILESC=CCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2O4/c1-2-11-30-23-8-6-19(18-5-3-4-17(13-18)14-25(28)29)15-20(23)10-12-31-24-9-7-21(26)16-22(24)27/h2-9,13,15-16H,1,10-12,14H2,(H,28,29)
InChIKeyCSHXJSRCHCHECQ-UHFFFAOYSA-N
MW457.35 g/mol
LogP6.47
Rot. Bonds10

About 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid

2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid (PubChem CID 163497951) has the molecular formula C25H22Cl2O4 and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid
PubChem CID163497951
Molecular FormulaC25H22Cl2O4
Molecular Weight457.35 g/mol
Exact Mass456.09
IUPAC Name2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid
SMILESC=CCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2O4/c1-2-11-30-23-8-6-19(18-5-3-4-17(13-18)14-25(28)29)15-20(23)10-12-31-24-9-7-21(26)16-22(24)27/h2-9,13,15-16H,1,10-12,14H2,(H,28,29)
InChIKeyCSHXJSRCHCHECQ-UHFFFAOYSA-N
XLogP6.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
2-[3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]phenyl]acetic acid
CID 70910343
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173362845
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
2-[3-[4-[3-(4-chloro-2-methylphenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59219072
2-[3-[3-(2-aminoethyl)phenyl]phenyl]acetic acid
CID 1392718
4-phenyl-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 155642904
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propan-2-yl-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263397
2-[3-[4-[3-(4-chloro-2-cyanophenoxy)-2-hydroxypropoxy]phenyl]phenyl]acetic acid
CID 59218930

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid (CID 163497951) is 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid is C=CCOc1ccc(-c2cccc(CC(=O)O)c2)cc1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid?
The InChIKey is CSHXJSRCHCHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2O4/c1-2-11-30-23-8-6-19(18-5-3-4-17(13-18)14-25(28)29)15-20(23)10-12-31-24-9-7-21(26)16-22(24)27/h2-9,13,15-16H,1,10-12,14H2,(H,28,29).
What are the key properties of 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid?
2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid has a molecular weight of 457.35 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enoxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 163497951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).