4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid

C12H11ClO5 — CID 90685539

IUPAC4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Oc1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C12H11ClO5/c1-7(12(15)16)5-11(14)18-10-6-8(17-2)3-4-9(10)13/h3-4,6H,1,5H2,2H3,(H,15,16)
InChIKeyDKTJXAJMFAXJGZ-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.28
Rot. Bonds5

About 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid

4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid (PubChem CID 90685539) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
PubChem CID90685539
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Oc1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C12H11ClO5/c1-7(12(15)16)5-11(14)18-10-6-8(17-2)3-4-9(10)13/h3-4,6H,1,5H2,2H3,(H,15,16)
InChIKeyDKTJXAJMFAXJGZ-UHFFFAOYSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 90757196
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
(2-chloro-5-methoxyphenyl) 3-chloropropanoate
CID 69127874
2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
CID 67573915
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
CID 86748689
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104
(2-carbamoyl-5-methoxyphenyl) 2-(2,5-dichlorophenoxy)acetate
CID 18272979
1-chloro-4-methoxy-2-prop-2-enoxybenzene
CID 20701294
(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid (CID 90685539) is 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Oc1cc(OC)ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
The InChIKey is DKTJXAJMFAXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-7(12(15)16)5-11(14)18-10-6-8(17-2)3-4-9(10)13/h3-4,6H,1,5H2,2H3,(H,15,16).
What are the key properties of 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid?
4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid has a molecular weight of 270.67 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 90685539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).