6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid

C14H15ClO5 — CID 90757196

IUPAC6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C14H15ClO5/c1-9(14(17)18)4-3-5-13(16)20-12-8-10(19-2)6-7-11(12)15/h6-8H,1,3-5H2,2H3,(H,17,18)
InChIKeyUPRFOSPRQWLNAZ-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.07
Rot. Bonds7

About 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid

6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid (PubChem CID 90757196) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
PubChem CID90757196
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C14H15ClO5/c1-9(14(17)18)4-3-5-13(16)20-12-8-10(19-2)6-7-11(12)15/h6-8H,1,3-5H2,2H3,(H,17,18)
InChIKeyUPRFOSPRQWLNAZ-UHFFFAOYSA-N
XLogP3.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.07
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

4-(2-chloro-5-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
CID 90685539
(2-chloro-5-methoxyphenyl) 3-chloropropanoate
CID 69127874
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91220905
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526
2-(2-chloro-5-methoxyphenoxy)-3-oxobutanoic acid
CID 67573915
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
The IUPAC name of 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid (CID 90757196) is 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid is C=C(CCCC(=O)Oc1cc(OC)ccc1Cl)C(=O)O.
What is the InChIKey of 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
The InChIKey is UPRFOSPRQWLNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-9(14(17)18)4-3-5-13(16)20-12-8-10(19-2)6-7-11(12)15/h6-8H,1,3-5H2,2H3,(H,17,18).
What are the key properties of 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid has a molecular weight of 298.72 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 90757196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).