2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

C36H30N4O3S — CID 11671599

IUPAC2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(C#CCn3ccnc3)cc2)c2ccc(C#CCn3ccnc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C36H30N4O3S/c1-28-24-33(14-15-35(28)43-25-36(41)42)44-23-16-34(31-10-6-29(7-11-31)4-2-19-39-21-17-37-26-39)32-12-8-30(9-13-32)5-3-20-40-22-18-38-27-40/h6-18,21-22,24,26-27H,19-20,23,25H2,1H3,(H,41,42)
InChIKeyALYMIAUBEKQTAC-UHFFFAOYSA-N
MW598.73 g/mol
LogP6.18
Rot. Bonds10

About 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11671599) has the molecular formula C36H30N4O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11671599
Molecular FormulaC36H30N4O3S
Molecular Weight598.73 g/mol
Exact Mass598.20
IUPAC Name2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(C#CCn3ccnc3)cc2)c2ccc(C#CCn3ccnc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C36H30N4O3S/c1-28-24-33(14-15-35(28)43-25-36(41)42)44-23-16-34(31-10-6-29(7-11-31)4-2-19-39-21-17-37-26-39)32-12-8-30(9-13-32)5-3-20-40-22-18-38-27-40/h6-18,21-22,24,26-27H,19-20,23,25H2,1H3,(H,41,42)
InChIKeyALYMIAUBEKQTAC-UHFFFAOYSA-N
XLogP6.18
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 11671599) is 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccc(C#CCn3ccnc3)cc2)c2ccc(C#CCn3ccnc3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is ALYMIAUBEKQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O3S/c1-28-24-33(14-15-35(28)43-25-36(41)42)44-23-16-34(31-10-6-29(7-11-31)4-2-19-39-21-17-37-26-39)32-12-8-30(9-13-32)5-3-20-40-22-18-38-27-40/h6-18,21-22,24,26-27H,19-20,23,25H2,1H3,(H,41,42).
What are the key properties of 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 598.73 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11671599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).