(E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate

C43H36ClN6O2- — CID 19094431

About (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate

(E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 19094431) has the molecular formula C43H36ClN6O2- and a molecular weight of 704.25 g/mol. Its IUPAC name is (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate
• PubChem CID: 19094431
• Molecular Formula: C43H36ClN6O2-
• Molecular Weight: 704.25 g/mol
• Exact Mass: 703.26
• IUPAC Name: (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate
• SMILES: CCCCc1nc(Cl)c(/C=C/C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H37ClN6O2/c1-2-3-23-39-45-41(44)38(28-29-40(51)52)49(39)30-31-24-26-32(27-25-31)36-21-13-14-22-37(36)42-46-47-48-50(42)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-22,24-29H,2-3,23,30H2,1H3,(H,51,52)/p-1/b29-28+
• InChIKey: GCJMVUHRODSVQU-ZQHSETAFSA-M
• XLogP: 7.85
• TPSA: 101.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.25
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate?

The IUPAC name of (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate (CID 19094431) is (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate.

What is the SMILES notation for (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate?

The canonical SMILES for (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate is CCCCc1nc(Cl)c(/C=C/C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate?

The InChIKey is GCJMVUHRODSVQU-ZQHSETAFSA-M. The full InChI is InChI=1S/C43H37ClN6O2/c1-2-3-23-39-45-41(44)38(28-29-40(51)52)49(39)30-31-24-26-32(27-25-31)36-21-13-14-22-37(36)42-46-47-48-50(42)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-22,24-29H,2-3,23,30H2,1H3,(H,51,52)/p-1/b29-28+.

What are the key properties of (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate?

(E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 704.25 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 19094431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).