methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate

C23H21N5O4 — CID 2709089

IUPACmethyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(-n4cnnn4)c3)c2C)cc1
InChIInChI=1S/C23H21N5O4/c1-15-11-21(16(2)28(15)18-9-7-17(8-10-18)23(30)31-3)22(29)13-32-20-6-4-5-19(12-20)27-14-24-25-26-27/h4-12,14H,13H2,1-3H3
InChIKeyQMJRCZVQSJOCCY-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate (PubChem CID 2709089) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate
PubChem CID2709089
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(-n4cnnn4)c3)c2C)cc1
InChIInChI=1S/C23H21N5O4/c1-15-11-21(16(2)28(15)18-9-7-17(8-10-18)23(30)31-3)22(29)13-32-20-6-4-5-19(12-20)27-14-24-25-26-27/h4-12,14H,13H2,1-3H3
InChIKeyQMJRCZVQSJOCCY-UHFFFAOYSA-N
XLogP3.12
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate (CID 2709089) is methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3cccc(-n4cnnn4)c3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate?
The InChIKey is QMJRCZVQSJOCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-11-21(16(2)28(15)18-9-7-17(8-10-18)23(30)31-3)22(29)13-32-20-6-4-5-19(12-20)27-14-24-25-26-27/h4-12,14H,13H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 431.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2709089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).