sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate

C11H10ClNaO3 — CID 23662400

IUPACsodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate
SMILESC=CCOc1ccc(CC(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C11H11ClO3.Na/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;/h2-4,6H,1,5,7H2,(H,13,14);/q;+1/p-1
InChIKeyJGTGZXFWDPQKBA-UHFFFAOYSA-M
MW248.64 g/mol
LogP-1.80
Rot. Bonds5

About sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate

sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate (PubChem CID 23662400) has the molecular formula C11H10ClNaO3 and a molecular weight of 248.64 g/mol. Its IUPAC name is sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate.

Molecular Properties

Compound Namesodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate
PubChem CID23662400
Molecular FormulaC11H10ClNaO3
Molecular Weight248.64 g/mol
Exact Mass248.02
IUPAC Namesodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate
SMILESC=CCOc1ccc(CC(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C11H11ClO3.Na/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;/h2-4,6H,1,5,7H2,(H,13,14);/q;+1/p-1
InChIKeyJGTGZXFWDPQKBA-UHFFFAOYSA-M
XLogP-1.80
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Alclofenac
CID 30951
Benzofenac
CID 91676
Methyl 3-chloro-p-anisate
CID 123469
2-(2-(2-Chlorophenoxy)phenyl)acetic acid
CID 15581854
Phenol, 2-chloro-6-methyl-, acetate
CID 80649
4-(2,4-Dichlorophenoxy)benzenepropanoic acid
CID 20993091
3'-Chloro-4'-methoxyacetophenone
CID 520857
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
CID 2084
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902
Methyl 4-(3-chlorobenzyloxy)-3-chlorobenzoate
CID 44570905
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate?
The IUPAC name of sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate (CID 23662400) is sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate.
What is the SMILES notation for sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate?
The canonical SMILES for sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate is C=CCOc1ccc(CC(=O)[O-])cc1Cl.[Na+].
What is the InChIKey of sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate?
The InChIKey is JGTGZXFWDPQKBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11ClO3.Na/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;/h2-4,6H,1,5,7H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate?
sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate has a molecular weight of 248.64 g/mol, XLogP of -1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-chloro-4-prop-2-enoxyphenyl)acetate is sourced from PubChem (CID 23662400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).