2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid

C25H28O7 — CID 142214635

IUPAC2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCC(=O)c1cc(OCCCOc2cccc(CC3(C(=O)O)CCCO3)c2)cc2c1OCC2
InChIInChI=1S/C25H28O7/c1-17(26)22-15-21(14-19-7-12-31-23(19)22)30-10-4-9-29-20-6-2-5-18(13-20)16-25(24(27)28)8-3-11-32-25/h2,5-6,13-15H,3-4,7-12,16H2,1H3,(H,27,28)
InChIKeyRVLKJHMPKAKKPU-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.85
Rot. Bonds10

About 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 142214635) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID142214635
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCC(=O)c1cc(OCCCOc2cccc(CC3(C(=O)O)CCCO3)c2)cc2c1OCC2
InChIInChI=1S/C25H28O7/c1-17(26)22-15-21(14-19-7-12-31-23(19)22)30-10-4-9-29-20-6-2-5-18(13-20)16-25(24(27)28)8-3-11-32-25/h2,5-6,13-15H,3-4,7-12,16H2,1H3,(H,27,28)
InChIKeyRVLKJHMPKAKKPU-UHFFFAOYSA-N
XLogP3.85
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-[4-(carboxymethyl)-3-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 142214637
2-benzyloxolane-2-carboxylic acid
CID 18467992
2-[[3-[(2R)-3-[4-(2-carboxypropan-2-yl)phenoxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69285910
2-[[3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712447
2-[[3-[(2R)-2-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712366
2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712431
2-[[3-[3-[[1-(butylcarbamoyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]-2-hydroxypropoxy]phenyl]methyl]oxolane-2-carboxylic acid
CID 69286577
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-methoxyphenyl)ethanone
CID 104544556
2-[[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 91064032
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
CID 19921949

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid (CID 142214635) is 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid is CC(=O)c1cc(OCCCOc2cccc(CC3(C(=O)O)CCCO3)c2)cc2c1OCC2.
What is the InChIKey of 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is RVLKJHMPKAKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-17(26)22-15-21(14-19-7-12-31-23(19)22)30-10-4-9-29-20-6-2-5-18(13-20)16-25(24(27)28)8-3-11-32-25/h2,5-6,13-15H,3-4,7-12,16H2,1H3,(H,27,28).
What are the key properties of 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 440.49 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[(7-acetyl-2,3-dihydro-1-benzofuran-5-yl)oxy]propoxy]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 142214635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).