5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid

C24H28O4 — CID 70101078

IUPAC5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C24H28O4/c1-2-3-4-5-6-7-8-15-27-21-12-9-18(10-13-21)19-11-14-22-20(16-19)17-23(28-22)24(25)26/h9-14,16-17H,2-8,15H2,1H3,(H,25,26)
InChIKeyKYFXGORAMLGUPS-UHFFFAOYSA-N
MW380.48 g/mol
LogP6.93
Rot. Bonds11

About 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid

5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid (PubChem CID 70101078) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
PubChem CID70101078
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C24H28O4/c1-2-3-4-5-6-7-8-15-27-21-12-9-18(10-13-21)19-11-14-22-20(16-19)17-23(28-22)24(25)26/h9-14,16-17H,2-8,15H2,1H3,(H,25,26)
InChIKeyKYFXGORAMLGUPS-UHFFFAOYSA-N
XLogP6.93
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid (CID 70101078) is 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid is CCCCCCCCCOc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is KYFXGORAMLGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-3-4-5-6-7-8-15-27-21-12-9-18(10-13-21)19-11-14-22-20(16-19)17-23(28-22)24(25)26/h9-14,16-17H,2-8,15H2,1H3,(H,25,26).
What are the key properties of 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid?
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 70101078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).