2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid

C24H28O8 — CID 142214637

IUPAC2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCOc1cc(OCCCOc2cccc(CC3(C(=O)O)CCCO3)c2)ccc1CC(=O)O
InChIInChI=1S/C24H28O8/c1-29-21-15-20(8-7-18(21)14-22(25)26)31-11-4-10-30-19-6-2-5-17(13-19)16-24(23(27)28)9-3-12-32-24/h2,5-8,13,15H,3-4,9-12,14,16H2,1H3,(H,25,26)(H,27,28)
InChIKeyPAYOKQLHTHVEHE-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.35
Rot. Bonds12

About 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 142214637) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID142214637
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCOc1cc(OCCCOc2cccc(CC3(C(=O)O)CCCO3)c2)ccc1CC(=O)O
InChIInChI=1S/C24H28O8/c1-29-21-15-20(8-7-18(21)14-22(25)26)31-11-4-10-30-19-6-2-5-17(13-19)16-24(23(27)28)9-3-12-32-24/h2,5-8,13,15H,3-4,9-12,14,16H2,1H3,(H,25,26)(H,27,28)
InChIKeyPAYOKQLHTHVEHE-UHFFFAOYSA-N
XLogP3.35
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 142214635
2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712366
2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69285910
2-benzyloxolane-2-carboxylic acid
CID 18467992
2-[[3-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712525
2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712447
2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712431
2-[[3-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712325
2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxylic acid
CID 110248554
2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712483
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69286577

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid (CID 142214637) is 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid is COc1cc(OCCCOc2cccc(CC3(C(=O)O)CCCO3)c2)ccc1CC(=O)O.
What is the InChIKey of 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is PAYOKQLHTHVEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O8/c1-29-21-15-20(8-7-18(21)14-22(25)26)31-11-4-10-30-19-6-2-5-17(13-19)16-24(23(27)28)9-3-12-32-24/h2,5-8,13,15H,3-4,9-12,14,16H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 142214637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).