4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid

C29H22Cl2N2O3 — CID 67049177

IUPAC4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C#Cc2ccc(C=Cc3ncc(-c4ccc(Cl)cc4Cl)[nH]3)cc2)cc1
InChIInChI=1S/C29H22Cl2N2O3/c30-23-12-15-25(26(31)18-23)27-19-32-28(33-27)16-11-21-6-3-20(4-7-21)5-8-22-9-13-24(14-10-22)36-17-1-2-29(34)35/h3-4,6-7,9-16,18-19H,1-2,17H2,(H,32,33)(H,34,35)
InChIKeyVVPUXNRJZPLNTQ-UHFFFAOYSA-N
MW517.41 g/mol
LogP7.20
Rot. Bonds8

About 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid

4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid (PubChem CID 67049177) has the molecular formula C29H22Cl2N2O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid
PubChem CID67049177
Molecular FormulaC29H22Cl2N2O3
Molecular Weight517.41 g/mol
Exact Mass516.10
IUPAC Name4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C#Cc2ccc(C=Cc3ncc(-c4ccc(Cl)cc4Cl)[nH]3)cc2)cc1
InChIInChI=1S/C29H22Cl2N2O3/c30-23-12-15-25(26(31)18-23)27-19-32-28(33-27)16-11-21-6-3-20(4-7-21)5-8-22-9-13-24(14-10-22)36-17-1-2-29(34)35/h3-4,6-7,9-16,18-19H,1-2,17H2,(H,32,33)(H,34,35)
InChIKeyVVPUXNRJZPLNTQ-UHFFFAOYSA-N
XLogP7.20
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid (CID 67049177) is 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(C#Cc2ccc(C=Cc3ncc(-c4ccc(Cl)cc4Cl)[nH]3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid?
The InChIKey is VVPUXNRJZPLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O3/c30-23-12-15-25(26(31)18-23)27-19-32-28(33-27)16-11-21-6-3-20(4-7-21)5-8-22-9-13-24(14-10-22)36-17-1-2-29(34)35/h3-4,6-7,9-16,18-19H,1-2,17H2,(H,32,33)(H,34,35).
What are the key properties of 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid?
4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid has a molecular weight of 517.41 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[2-[5-(2,4-dichlorophenyl)-1H-imidazol-2-yl]ethenyl]phenyl]ethynyl]phenoxy]butanoic acid is sourced from PubChem (CID 67049177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).