4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid

C17H14O5 — CID 70516068

IUPAC4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid
SMILESCOc1ccc2c(c1)C(=O)OC2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14O5/c1-21-12-6-7-13-14(9-12)17(20)22-15(13)8-10-2-4-11(5-3-10)16(18)19/h2-7,9,15H,8H2,1H3,(H,18,19)
InChIKeyUBJOKRLAMDGDFW-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.85
Rot. Bonds4

About 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid

4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid (PubChem CID 70516068) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid
PubChem CID70516068
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid
SMILESCOc1ccc2c(c1)C(=O)OC2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14O5/c1-21-12-6-7-13-14(9-12)17(20)22-15(13)8-10-2-4-11(5-3-10)16(18)19/h2-7,9,15H,8H2,1H3,(H,18,19)
InChIKeyUBJOKRLAMDGDFW-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-methoxybenzoic acid;silver
CID 140722019
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
4-(2-chloro-5-methoxyphenyl)benzoic acid
CID 53218398
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid (CID 70516068) is 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid is COc1ccc2c(c1)C(=O)OC2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid?
The InChIKey is UBJOKRLAMDGDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-12-6-7-13-14(9-12)17(20)22-15(13)8-10-2-4-11(5-3-10)16(18)19/h2-7,9,15H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid?
4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]benzoic acid is sourced from PubChem (CID 70516068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).