2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid

C25H20N4O5 — CID 139029663

IUPAC2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc(-c2oc3c(O)cc(-c4nnn(Cc5ccccc5)n4)cc3c2CC(=O)O)cc1
InChIInChI=1S/C25H20N4O5/c1-33-18-9-7-16(8-10-18)23-20(13-22(31)32)19-11-17(12-21(30)24(19)34-23)25-26-28-29(27-25)14-15-5-3-2-4-6-15/h2-12,30H,13-14H2,1H3,(H,31,32)
InChIKeyLTNIKSGYMONPHR-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.14
Rot. Bonds7

About 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid

2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid (PubChem CID 139029663) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
PubChem CID139029663
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc(-c2oc3c(O)cc(-c4nnn(Cc5ccccc5)n4)cc3c2CC(=O)O)cc1
InChIInChI=1S/C25H20N4O5/c1-33-18-9-7-16(8-10-18)23-20(13-22(31)32)19-11-17(12-21(30)24(19)34-23)25-26-28-29(27-25)14-15-5-3-2-4-6-15/h2-12,30H,13-14H2,1H3,(H,31,32)
InChIKeyLTNIKSGYMONPHR-UHFFFAOYSA-N
XLogP4.14
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-(4-methoxyphenyl)-5-(tetrazol-1-yl)-1-benzofuran-3-yl]acetic acid
CID 139029651
6,8-dihydroxy-2-(4-methoxyphenyl)-3-phenylmethoxychromen-4-one
CID 171935468
2-[7-methoxy-2-phenyl-5-(2H-tetrazol-5-yl)-1-benzofuran-3-yl]acetic acid
CID 139029887
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 135733998
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742
2-[2-(6-methoxynaphthalen-2-yl)-4-oxo-5H-furo[3,2-c]quinolin-3-yl]acetic acid
CID 146048783
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid (CID 139029663) is 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid is COc1ccc(-c2oc3c(O)cc(-c4nnn(Cc5ccccc5)n4)cc3c2CC(=O)O)cc1.
What is the InChIKey of 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid?
The InChIKey is LTNIKSGYMONPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-33-18-9-7-16(8-10-18)23-20(13-22(31)32)19-11-17(12-21(30)24(19)34-23)25-26-28-29(27-25)14-15-5-3-2-4-6-15/h2-12,30H,13-14H2,1H3,(H,31,32).
What are the key properties of 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid?
2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid has a molecular weight of 456.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-benzyltetrazol-5-yl)-7-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 139029663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).