sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate

C14H13Cl2NaO4 — CID 23718750

IUPACsodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
SMILESC=C(CC)C(=O)c1ccc(OCCC(=O)[O-])c(Cl)c1Cl.[Na+]
InChIInChI=1S/C14H14Cl2O4.Na/c1-3-8(2)14(19)9-4-5-10(13(16)12(9)15)20-7-6-11(17)18;/h4-5H,2-3,6-7H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyAVETXGFRLCTYII-UHFFFAOYSA-M
MW339.15 g/mol
LogP-0.33
Rot. Bonds7

About sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate

sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate (PubChem CID 23718750) has the molecular formula C14H13Cl2NaO4 and a molecular weight of 339.15 g/mol. Its IUPAC name is sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate.

Molecular Properties

Compound Namesodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
PubChem CID23718750
Molecular FormulaC14H13Cl2NaO4
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Namesodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
SMILESC=C(CC)C(=O)c1ccc(OCCC(=O)[O-])c(Cl)c1Cl.[Na+]
InChIInChI=1S/C14H14Cl2O4.Na/c1-3-8(2)14(19)9-4-5-10(13(16)12(9)15)20-7-6-11(17)18;/h4-5H,2-3,6-7H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyAVETXGFRLCTYII-UHFFFAOYSA-M
XLogP-0.33
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 118407790
1-[2,3-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylprop-2-en-1-one
CID 20530620
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860
1-[2,3-dichloro-4-[3-hydroxy-3-[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]propoxy]phenyl]-2-methylidenebutan-1-one
CID 22866475
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
[3-chloro-2-methyl-4-(2-methylidenebutanoyl)phenyl] acetate
CID 57176395
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate?
The IUPAC name of sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate (CID 23718750) is sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate.
What is the SMILES notation for sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate?
The canonical SMILES for sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate is C=C(CC)C(=O)c1ccc(OCCC(=O)[O-])c(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate?
The InChIKey is AVETXGFRLCTYII-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14Cl2O4.Na/c1-3-8(2)14(19)9-4-5-10(13(16)12(9)15)20-7-6-11(17)18;/h4-5H,2-3,6-7H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate?
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate has a molecular weight of 339.15 g/mol, XLogP of -0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate is sourced from PubChem (CID 23718750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).