5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde

C27H31N5O — CID 11633591

IUPAC5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde
SMILESCCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
InChIKeyFHTKHNRENHWAMM-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.74
Rot. Bonds10

About 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde

5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde (PubChem CID 11633591) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde
PubChem CID11633591
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde
SMILESCCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
InChIKeyFHTKHNRENHWAMM-UHFFFAOYSA-N
XLogP5.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde (CID 11633591) is 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde is CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?
The InChIKey is FHTKHNRENHWAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31).
What are the key properties of 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde?
5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde has a molecular weight of 441.58 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 11633591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).