5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole

C29H26Cl2N6O — CID 10347391

IUPAC5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(OCCCc3nn[nH]n3)cc2)cc1
InChIInChI=1S/C29H26Cl2N6O/c1-2-37-19-27(25-15-12-23(30)18-26(25)31)32-29(37)16-7-20-5-8-21(9-6-20)22-10-13-24(14-11-22)38-17-3-4-28-33-35-36-34-28/h5-16,18-19H,2-4,17H2,1H3,(H,33,34,35,36)/b16-7+
InChIKeyHOSHUDJVNPLMQY-FRKPEAEDSA-N
MW545.47 g/mol
LogP7.24
Rot. Bonds10

About 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole

5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole (PubChem CID 10347391) has the molecular formula C29H26Cl2N6O and a molecular weight of 545.47 g/mol. Its IUPAC name is 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole
PubChem CID10347391
Molecular FormulaC29H26Cl2N6O
Molecular Weight545.47 g/mol
Exact Mass544.15
IUPAC Name5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(OCCCc3nn[nH]n3)cc2)cc1
InChIInChI=1S/C29H26Cl2N6O/c1-2-37-19-27(25-15-12-23(30)18-26(25)31)32-29(37)16-7-20-5-8-21(9-6-20)22-10-13-24(14-11-22)38-17-3-4-28-33-35-36-34-28/h5-16,18-19H,2-4,17H2,1H3,(H,33,34,35,36)/b16-7+
InChIKeyHOSHUDJVNPLMQY-FRKPEAEDSA-N
XLogP7.24
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole?
The IUPAC name of 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole (CID 10347391) is 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(OCCCc3nn[nH]n3)cc2)cc1.
What is the InChIKey of 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole?
The InChIKey is HOSHUDJVNPLMQY-FRKPEAEDSA-N. The full InChI is InChI=1S/C29H26Cl2N6O/c1-2-37-19-27(25-15-12-23(30)18-26(25)31)32-29(37)16-7-20-5-8-21(9-6-20)22-10-13-24(14-11-22)38-17-3-4-28-33-35-36-34-28/h5-16,18-19H,2-4,17H2,1H3,(H,33,34,35,36)/b16-7+.
What are the key properties of 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole?
5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole has a molecular weight of 545.47 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]propyl]-2H-tetrazole is sourced from PubChem (CID 10347391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).