2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid

C19H24N2O4S — CID 142245024

IUPAC2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
SMILESC/C=C(\C)Cn1nc(CCCc2ccc(OC(C)C(=O)O)cc2)oc1=S
InChIInChI=1S/C19H24N2O4S/c1-4-13(2)12-21-19(26)25-17(20-21)7-5-6-15-8-10-16(11-9-15)24-14(3)18(22)23/h4,8-11,14H,5-7,12H2,1-3H3,(H,22,23)/b13-4+
InChIKeyKDVVQJHJLGXJNM-YIXHJXPBSA-N
MW376.48 g/mol
LogP4.20
Rot. Bonds9

About 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid

2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid (PubChem CID 142245024) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
PubChem CID142245024
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
SMILESC/C=C(\C)Cn1nc(CCCc2ccc(OC(C)C(=O)O)cc2)oc1=S
InChIInChI=1S/C19H24N2O4S/c1-4-13(2)12-21-19(26)25-17(20-21)7-5-6-15-8-10-16(11-9-15)24-14(3)18(22)23/h4,8-11,14H,5-7,12H2,1-3H3,(H,22,23)/b13-4+
InChIKeyKDVVQJHJLGXJNM-YIXHJXPBSA-N
XLogP4.20
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
CID 142245015
2-(4-octylphenoxy)propanoic acid
CID 158773320
ethane;2-[4-[3-[4-[(4-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 142244983
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
CID 107709225
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 58845444
1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one
CID 20820595
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid (CID 142245024) is 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid is C/C=C(\C)Cn1nc(CCCc2ccc(OC(C)C(=O)O)cc2)oc1=S.
What is the InChIKey of 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
The InChIKey is KDVVQJHJLGXJNM-YIXHJXPBSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-13(2)12-21-19(26)25-17(20-21)7-5-6-15-8-10-16(11-9-15)24-14(3)18(22)23/h4,8-11,14H,5-7,12H2,1-3H3,(H,22,23)/b13-4+.
What are the key properties of 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid?
2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid has a molecular weight of 376.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 142245024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).