2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid

C19H18O7 — CID 19004456

IUPAC2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
SMILESCC(=O)c1ccc(OCCCOc2ccccc2C(=O)C(=O)O)cc1O
InChIInChI=1S/C19H18O7/c1-12(20)14-8-7-13(11-16(14)21)25-9-4-10-26-17-6-3-2-5-15(17)18(22)19(23)24/h2-3,5-8,11,21H,4,9-10H2,1H3,(H,23,24)
InChIKeySLZAAARWFSWMSW-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.71
Rot. Bonds9

About 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid

2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid (PubChem CID 19004456) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
PubChem CID19004456
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
SMILESCC(=O)c1ccc(OCCCOc2ccccc2C(=O)C(=O)O)cc1O
InChIInChI=1S/C19H18O7/c1-12(20)14-8-7-13(11-16(14)21)25-9-4-10-26-17-6-3-2-5-15(17)18(22)19(23)24/h2-3,5-8,11,21H,4,9-10H2,1H3,(H,23,24)
InChIKeySLZAAARWFSWMSW-UHFFFAOYSA-N
XLogP2.71
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid (CID 19004456) is 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid is CC(=O)c1ccc(OCCCOc2ccccc2C(=O)C(=O)O)cc1O.
What is the InChIKey of 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid?
The InChIKey is SLZAAARWFSWMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-12(20)14-8-7-13(11-16(14)21)25-9-4-10-26-17-6-3-2-5-15(17)18(22)19(23)24/h2-3,5-8,11,21H,4,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid?
2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid has a molecular weight of 358.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 19004456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).