2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid

C18H14N4O4 — CID 139029887

IUPAC2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid
SMILESCOc1cc(-c2nn[nH]n2)cc2c(CC(=O)O)c(-c3ccccc3)oc12
InChIInChI=1S/C18H14N4O4/c1-25-14-8-11(18-19-21-22-20-18)7-12-13(9-15(23)24)16(26-17(12)14)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,23,24)(H,19,20,21,22)
InChIKeyKVRFIMKXNWLIOC-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.92
Rot. Bonds5

About 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid

2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid (PubChem CID 139029887) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid
PubChem CID139029887
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid
SMILESCOc1cc(-c2nn[nH]n2)cc2c(CC(=O)O)c(-c3ccccc3)oc12
InChIInChI=1S/C18H14N4O4/c1-25-14-8-11(18-19-21-22-20-18)7-12-13(9-15(23)24)16(26-17(12)14)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,23,24)(H,19,20,21,22)
InChIKeyKVRFIMKXNWLIOC-UHFFFAOYSA-N
XLogP2.92
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid (CID 139029887) is 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid is COc1cc(-c2nn[nH]n2)cc2c(CC(=O)O)c(-c3ccccc3)oc12.
What is the InChIKey of 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid?
The InChIKey is KVRFIMKXNWLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-25-14-8-11(18-19-21-22-20-18)7-12-13(9-15(23)24)16(26-17(12)14)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,23,24)(H,19,20,21,22).
What are the key properties of 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid?
2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid has a molecular weight of 350.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 139029887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).