4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate

C16H13O5- — CID 54725813

IUPAC4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
SMILESCOc1ccc(Oc2cc([O-])ccc2C=CC(=O)O)cc1
InChIInChI=1S/C16H14O5/c1-20-13-5-7-14(8-6-13)21-15-10-12(17)4-2-11(15)3-9-16(18)19/h2-10,17H,1H3,(H,18,19)/p-1
InChIKeyHKALJVSXIDBQIJ-UHFFFAOYSA-M
MW285.28 g/mol
LogP2.66
Rot. Bonds5

About 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate

4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate (PubChem CID 54725813) has the molecular formula C16H13O5- and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate.

Molecular Properties

Compound Name4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
PubChem CID54725813
Molecular FormulaC16H13O5-
Molecular Weight285.28 g/mol
Exact Mass285.08
IUPAC Name4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
SMILESCOc1ccc(Oc2cc([O-])ccc2C=CC(=O)O)cc1
InChIInChI=1S/C16H14O5/c1-20-13-5-7-14(8-6-13)21-15-10-12(17)4-2-11(15)3-9-16(18)19/h2-10,17H,1H3,(H,18,19)/p-1
InChIKeyHKALJVSXIDBQIJ-UHFFFAOYSA-M
XLogP2.66
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate?
The IUPAC name of 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate (CID 54725813) is 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate.
What is the SMILES notation for 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate?
The canonical SMILES for 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate is COc1ccc(Oc2cc([O-])ccc2C=CC(=O)O)cc1.
What is the InChIKey of 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate?
The InChIKey is HKALJVSXIDBQIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O5/c1-20-13-5-7-14(8-6-13)21-15-10-12(17)4-2-11(15)3-9-16(18)19/h2-10,17H,1H3,(H,18,19)/p-1.
What are the key properties of 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate?
4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate has a molecular weight of 285.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate is sourced from PubChem (CID 54725813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).