4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid

C20H14O4 — CID 21186081

IUPAC4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid
SMILESCc1cccc2oc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cc12
InChIInChI=1S/C20H14O4/c1-12-3-2-4-17-15(12)11-19(24-17)18-10-9-16(23-18)13-5-7-14(8-6-13)20(21)22/h2-11H,1H3,(H,21,22)
InChIKeyUMQIPTLZRXVIEF-UHFFFAOYSA-N
MW318.33 g/mol
LogP5.37
Rot. Bonds3

About 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid

4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid (PubChem CID 21186081) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid
PubChem CID21186081
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid
SMILESCc1cccc2oc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cc12
InChIInChI=1S/C20H14O4/c1-12-3-2-4-17-15(12)11-19(24-17)18-10-9-16(23-18)13-5-7-14(8-6-13)20(21)22/h2-11H,1H3,(H,21,22)
InChIKeyUMQIPTLZRXVIEF-UHFFFAOYSA-N
XLogP5.37
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid (CID 21186081) is 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid is Cc1cccc2oc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cc12.
What is the InChIKey of 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid?
The InChIKey is UMQIPTLZRXVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c1-12-3-2-4-17-15(12)11-19(24-17)18-10-9-16(23-18)13-5-7-14(8-6-13)20(21)22/h2-11H,1H3,(H,21,22).
What are the key properties of 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid?
4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid is sourced from PubChem (CID 21186081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).