2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol

C27H24N2O3S — CID 164516843

IUPAC2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol
SMILESC=CCc1cc(CSc2nnc(-c3ccccc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIInChI=1S/C27H24N2O3S/c1-3-8-18-14-22(17-33-27-29-28-26(32-27)19-10-6-5-7-11-19)25(31)23(15-18)20-12-13-24(30)21(16-20)9-4-2/h3-7,10-16,30-31H,1-2,8-9,17H2
InChIKeyHXHMATGOZPTKHP-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.56
Rot. Bonds9

About 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol

2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol (PubChem CID 164516843) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol
PubChem CID164516843
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol
SMILESC=CCc1cc(CSc2nnc(-c3ccccc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIInChI=1S/C27H24N2O3S/c1-3-8-18-14-22(17-33-27-29-28-26(32-27)19-10-6-5-7-11-19)25(31)23(15-18)20-12-13-24(30)21(16-20)9-4-2/h3-7,10-16,30-31H,1-2,8-9,17H2
InChIKeyHXHMATGOZPTKHP-UHFFFAOYSA-N
XLogP6.56
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 855989
CID 855989
CID 135786531
CID 135786531
CID 648707
CID 648707
CID 649051
CID 649051
CID 859598
CID 859598
CID 4666738
CID 4666738
CID 135419252
CID 135419252
CID 136206348
CID 136206348
CID 16387161
CID 16387161
CID 648176
CID 648176
CID 2579543
CID 2579543
CID 135461834
CID 135461834

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol?
The IUPAC name of 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol (CID 164516843) is 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol.
What is the SMILES notation for 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol?
The canonical SMILES for 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol is C=CCc1cc(CSc2nnc(-c3ccccc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1.
What is the InChIKey of 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol?
The InChIKey is HXHMATGOZPTKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-3-8-18-14-22(17-33-27-29-28-26(32-27)19-10-6-5-7-11-19)25(31)23(15-18)20-12-13-24(30)21(16-20)9-4-2/h3-7,10-16,30-31H,1-2,8-9,17H2.
What are the key properties of 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol?
2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol has a molecular weight of 456.57 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-prop-2-enylphenyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-prop-2-enylphenol is sourced from PubChem (CID 164516843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).