4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid

C17H19ClO6 — CID 67100324

IUPAC4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid
SMILESCCOC(=O)C=C(O)c1cccc(Cl)c1C1(C(=O)O)CCOCC1
InChIInChI=1S/C17H19ClO6/c1-2-24-14(20)10-13(19)11-4-3-5-12(18)15(11)17(16(21)22)6-8-23-9-7-17/h3-5,10,19H,2,6-9H2,1H3,(H,21,22)
InChIKeyUKQJOHRZHXJBNY-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid

4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid (PubChem CID 67100324) has the molecular formula C17H19ClO6 and a molecular weight of 354.79 g/mol. Its IUPAC name is 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid
PubChem CID67100324
Molecular FormulaC17H19ClO6
Molecular Weight354.79 g/mol
Exact Mass354.09
IUPAC Name4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid
SMILESCCOC(=O)C=C(O)c1cccc(Cl)c1C1(C(=O)O)CCOCC1
InChIInChI=1S/C17H19ClO6/c1-2-24-14(20)10-13(19)11-4-3-5-12(18)15(11)17(16(21)22)6-8-23-9-7-17/h3-5,10,19H,2,6-9H2,1H3,(H,21,22)
InChIKeyUKQJOHRZHXJBNY-UHFFFAOYSA-N
XLogP2.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid (CID 67100324) is 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid is CCOC(=O)C=C(O)c1cccc(Cl)c1C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid?
The InChIKey is UKQJOHRZHXJBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO6/c1-2-24-14(20)10-13(19)11-4-3-5-12(18)15(11)17(16(21)22)6-8-23-9-7-17/h3-5,10,19H,2,6-9H2,1H3,(H,21,22).
What are the key properties of 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid?
4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(3-ethoxy-1-hydroxy-3-oxoprop-1-enyl)phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 67100324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).