tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate

C26H29N5O3 — CID 67206201

IUPACtert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate
SMILESCOc1ccc(-c2ccc(CCc3nn[nH]n3)n2-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C26H29N5O3/c1-17-16-19(25(32)34-26(2,3)4)8-13-22(17)31-20(10-15-24-27-29-30-28-24)9-14-23(31)18-6-11-21(33-5)12-7-18/h6-9,11-14,16H,10,15H2,1-5H3,(H,27,28,29,30)
InChIKeyRZSTXIQFTQFWIM-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate

tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate (PubChem CID 67206201) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate
PubChem CID67206201
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Nametert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate
SMILESCOc1ccc(-c2ccc(CCc3nn[nH]n3)n2-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C26H29N5O3/c1-17-16-19(25(32)34-26(2,3)4)8-13-22(17)31-20(10-15-24-27-29-30-28-24)9-14-23(31)18-6-11-21(33-5)12-7-18/h6-9,11-14,16H,10,15H2,1-5H3,(H,27,28,29,30)
InChIKeyRZSTXIQFTQFWIM-UHFFFAOYSA-N
XLogP4.71
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-bromophenyl)-5-(2H-tetrazol-5-ylmethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 67205293
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzoic acid
CID 46176201
pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate
CID 91295699
4-[2-phenyl-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]benzamide
CID 44623947
ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 67178681
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
CID 58305752
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 67178170
ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate
CID 58305741
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate?
The IUPAC name of tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate (CID 67206201) is tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate?
The canonical SMILES for tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate is COc1ccc(-c2ccc(CCc3nn[nH]n3)n2-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate?
The InChIKey is RZSTXIQFTQFWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-16-19(25(32)34-26(2,3)4)8-13-22(17)31-20(10-15-24-27-29-30-28-24)9-14-23(31)18-6-11-21(33-5)12-7-18/h6-9,11-14,16H,10,15H2,1-5H3,(H,27,28,29,30).
What are the key properties of tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate?
tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate has a molecular weight of 459.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 67206201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).