5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid

C22H16Cl2N2O2 — CID 67049258

IUPAC5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid
SMILESO=C(O)CCC#Cc1ccc(C=Cc2ncc(-c3ccc(Cl)cc3Cl)[nH]2)cc1
InChIInChI=1S/C22H16Cl2N2O2/c23-17-10-11-18(19(24)13-17)20-14-25-21(26-20)12-9-16-7-5-15(6-8-16)3-1-2-4-22(27)28/h5-14H,2,4H2,(H,25,26)(H,27,28)
InChIKeySAQNGUFELUFUBL-UHFFFAOYSA-N
MW411.29 g/mol
LogP5.77
Rot. Bonds5

About 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid

5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid (PubChem CID 67049258) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid
PubChem CID67049258
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Name5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid
SMILESO=C(O)CCC#Cc1ccc(C=Cc2ncc(-c3ccc(Cl)cc3Cl)[nH]2)cc1
InChIInChI=1S/C22H16Cl2N2O2/c23-17-10-11-18(19(24)13-17)20-14-25-21(26-20)12-9-16-7-5-15(6-8-16)3-1-2-4-22(27)28/h5-14H,2,4H2,(H,25,26)(H,27,28)
InChIKeySAQNGUFELUFUBL-UHFFFAOYSA-N
XLogP5.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid?
The IUPAC name of 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid (CID 67049258) is 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid?
The canonical SMILES for 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid is O=C(O)CCC#Cc1ccc(C=Cc2ncc(-c3ccc(Cl)cc3Cl)[nH]2)cc1.
What is the InChIKey of 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid?
The InChIKey is SAQNGUFELUFUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c23-17-10-11-18(19(24)13-17)20-14-25-21(26-20)12-9-16-7-5-15(6-8-16)3-1-2-4-22(27)28/h5-14H,2,4H2,(H,25,26)(H,27,28).
What are the key properties of 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid?
5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid has a molecular weight of 411.29 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]pent-4-ynoic acid is sourced from PubChem (CID 67049258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).