tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate

C24H25ClINO2 — CID 158904671

IUPACtert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)c(-c2cccc(I)c2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C24H25ClINO2/c1-15-20(14-21(28)29-24(2,3)4)22(17-7-6-8-19(26)13-17)23(27(15)5)16-9-11-18(25)12-10-16/h6-13H,14H2,1-5H3
InChIKeyMGUNDNJZONMYAO-UHFFFAOYSA-N
MW521.83 g/mol
LogP6.81
Rot. Bonds4

About tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate

tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate (PubChem CID 158904671) has the molecular formula C24H25ClINO2 and a molecular weight of 521.83 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate
PubChem CID158904671
Molecular FormulaC24H25ClINO2
Molecular Weight521.83 g/mol
Exact Mass521.06
IUPAC Nametert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)c(-c2cccc(I)c2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C24H25ClINO2/c1-15-20(14-21(28)29-24(2,3)4)22(17-7-6-8-19(26)13-17)23(27(15)5)16-9-11-18(25)12-10-16/h6-13H,14H2,1-5H3
InChIKeyMGUNDNJZONMYAO-UHFFFAOYSA-N
XLogP6.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate (CID 158904671) is tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate is Cc1c(CC(=O)OC(C)(C)C)c(-c2cccc(I)c2)c(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate?
The InChIKey is MGUNDNJZONMYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClINO2/c1-15-20(14-21(28)29-24(2,3)4)22(17-7-6-8-19(26)13-17)23(27(15)5)16-9-11-18(25)12-10-16/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate?
tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate has a molecular weight of 521.83 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate is sourced from PubChem (CID 158904671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).