2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid

C21H19N5O7 — CID 91640884

IUPAC2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(-c2nnn(CC(=O)O)n2)cc1
InChIInChI=1S/C21H19N5O7/c1-31-14-8-7-13-15(33-21(30)18(13)19(14)32-2)9-16(27)22-12-5-3-11(4-6-12)20-23-25-26(24-20)10-17(28)29/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyDIYLMYKRKYJYGE-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.68
Rot. Bonds8

About 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid

2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid (PubChem CID 91640884) has the molecular formula C21H19N5O7 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid
PubChem CID91640884
Molecular FormulaC21H19N5O7
Molecular Weight453.41 g/mol
Exact Mass453.13
IUPAC Name2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(-c2nnn(CC(=O)O)n2)cc1
InChIInChI=1S/C21H19N5O7/c1-31-14-8-7-13-15(33-21(30)18(13)19(14)32-2)9-16(27)22-12-5-3-11(4-6-12)20-23-25-26(24-20)10-17(28)29/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyDIYLMYKRKYJYGE-UHFFFAOYSA-N
XLogP1.68
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid with MolForge

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Related Compounds

4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
CID 91638281
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]acetamide
CID 86207096
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 91640902
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 91639882
2-[3-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenoxy]acetic acid
CID 91640584
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 91638722
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
N-(3-chlorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164675
[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea
CID 40571488

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid (CID 91640884) is 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid is COc1ccc2c(c1OC)C(=O)OC2CC(=O)Nc1ccc(-c2nnn(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid?
The InChIKey is DIYLMYKRKYJYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O7/c1-31-14-8-7-13-15(33-21(30)18(13)19(14)32-2)9-16(27)22-12-5-3-11(4-6-12)20-23-25-26(24-20)10-17(28)29/h3-8,15H,9-10H2,1-2H3,(H,22,27)(H,28,29).
What are the key properties of 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid?
2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid has a molecular weight of 453.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]phenyl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 91640884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).