1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine

C35H34Cl2N6O — CID 91212151

About 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine

1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91212151) has the molecular formula C35H34Cl2N6O and a molecular weight of 625.60 g/mol. Its IUPAC name is 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91212151
• Molecular Formula: C35H34Cl2N6O
• Molecular Weight: 625.60 g/mol
• Exact Mass: 624.22
• IUPAC Name: 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C35H34Cl2N6O/c1-25-9-6-10-26(2)33(25)43-35(38-39-40-43)34(28-14-7-15-29(23-28)44-30-16-17-31(36)32(37)24-30)42-21-19-41(20-22-42)18-8-13-27-11-4-3-5-12-27/h3-17,23-24,34H,18-22H2,1-2H3/t34-/m0/s1
• InChIKey: DLGUMUDDHDWFPN-UMSFTDKQSA-N
• XLogP: 7.80
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The IUPAC name of 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91212151) is 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

What is the SMILES notation for 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The canonical SMILES for 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)N1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The InChIKey is DLGUMUDDHDWFPN-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H34Cl2N6O/c1-25-9-6-10-26(2)33(25)43-35(38-39-40-43)34(28-14-7-15-29(23-28)44-30-16-17-31(36)32(37)24-30)42-21-19-41(20-22-42)18-8-13-27-11-4-3-5-12-27/h3-17,23-24,34H,18-22H2,1-2H3/t34-/m0/s1.

What are the key properties of 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 625.60 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91212151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).