5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

C27H24N6O — CID 19763341

IUPAC5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCc1nc(-c2ccccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H24N6O/c1-2-8-25-28-26(21-9-4-3-5-10-21)24(18-34)33(25)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)27-29-31-32-30-27/h3-7,9-16,18H,2,8,17H2,1H3,(H,29,30,31,32)
InChIKeyBCIWORMDOSIUMY-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.21
Rot. Bonds8

About 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde

5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 19763341) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
PubChem CID19763341
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCc1nc(-c2ccccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H24N6O/c1-2-8-25-28-26(21-9-4-3-5-10-21)24(18-34)33(25)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)27-29-31-32-30-27/h3-7,9-16,18H,2,8,17H2,1H3,(H,29,30,31,32)
InChIKeyBCIWORMDOSIUMY-UHFFFAOYSA-N
XLogP5.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The IUPAC name of 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde (CID 19763341) is 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is CCCc1nc(-c2ccccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
The InChIKey is BCIWORMDOSIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-2-8-25-28-26(21-9-4-3-5-10-21)24(18-34)33(25)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)27-29-31-32-30-27/h3-7,9-16,18H,2,8,17H2,1H3,(H,29,30,31,32).
What are the key properties of 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde?
5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 448.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 19763341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).