1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole

C24H24ClN3 — CID 155540109

IUPAC1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole
SMILESCC(C)(C)c1ccc(C(c2ccn(-c3ccc(Cl)cc3)c2)n2ccnc2)cc1
InChIInChI=1S/C24H24ClN3/c1-24(2,3)20-6-4-18(5-7-20)23(28-15-13-26-17-28)19-12-14-27(16-19)22-10-8-21(25)9-11-22/h4-17,23H,1-3H3
InChIKeySJQVCNUJXDNTHB-UHFFFAOYSA-N
MW389.93 g/mol
LogP6.26
Rot. Bonds4

About 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole

1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole (PubChem CID 155540109) has the molecular formula C24H24ClN3 and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole
PubChem CID155540109
Molecular FormulaC24H24ClN3
Molecular Weight389.93 g/mol
Exact Mass389.17
IUPAC Name1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole
SMILESCC(C)(C)c1ccc(C(c2ccn(-c3ccc(Cl)cc3)c2)n2ccnc2)cc1
InChIInChI=1S/C24H24ClN3/c1-24(2,3)20-6-4-18(5-7-20)23(28-15-13-26-17-28)19-12-14-27(16-19)22-10-8-21(25)9-11-22/h4-17,23H,1-3H3
InChIKeySJQVCNUJXDNTHB-UHFFFAOYSA-N
XLogP6.26
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole?
The IUPAC name of 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole (CID 155540109) is 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole is CC(C)(C)c1ccc(C(c2ccn(-c3ccc(Cl)cc3)c2)n2ccnc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole?
The InChIKey is SJQVCNUJXDNTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3/c1-24(2,3)20-6-4-18(5-7-20)23(28-15-13-26-17-28)19-12-14-27(16-19)22-10-8-21(25)9-11-22/h4-17,23H,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole?
1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole has a molecular weight of 389.93 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)-[1-(4-chlorophenyl)pyrrol-3-yl]methyl]imidazole is sourced from PubChem (CID 155540109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).