4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid

C17H16O4 — CID 29275418

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
SMILESCC1(C)Cc2cccc(Oc3ccc(C(=O)O)cc3)c2O1
InChIInChI=1S/C17H16O4/c1-17(2)10-12-4-3-5-14(15(12)21-17)20-13-8-6-11(7-9-13)16(18)19/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyUJLNNVFCXOMVOF-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.89
Rot. Bonds3

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid (PubChem CID 29275418) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
PubChem CID29275418
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
SMILESCC1(C)Cc2cccc(Oc3ccc(C(=O)O)cc3)c2O1
InChIInChI=1S/C17H16O4/c1-17(2)10-12-4-3-5-14(15(12)21-17)20-13-8-6-11(7-9-13)16(18)19/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyUJLNNVFCXOMVOF-UHFFFAOYSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridine-3-carboxylic acid
CID 16789396
(1R)-1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]ethanamine
CID 29273095
[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea
CID 134112846
4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid
CID 45423782
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
CID 2402597
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbenzaldehyde
CID 63534295
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-phenoxyphenyl)propanamide
CID 3318399
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855738
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-6-fluorophenyl]methanamine
CID 79516769
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid (CID 29275418) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid is CC1(C)Cc2cccc(Oc3ccc(C(=O)O)cc3)c2O1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
The InChIKey is UJLNNVFCXOMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-17(2)10-12-4-3-5-14(15(12)21-17)20-13-8-6-11(7-9-13)16(18)19/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid is sourced from PubChem (CID 29275418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).