ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid

C22H36N2O5 — CID 142245015

IUPACethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
SMILESCC.CC.CCCn1nc(CCCCc2ccc(OC(C)C(=O)O)cc2)oc1=O
InChIInChI=1S/C18H24N2O5.2C2H6/c1-3-12-20-18(23)25-16(19-20)7-5-4-6-14-8-10-15(11-9-14)24-13(2)17(21)22;2*1-2/h8-11,13H,3-7,12H2,1-2H3,(H,21,22);2*1-2H3
InChIKeyPWBWRYCSRDZEOI-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.72
Rot. Bonds10

About ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid

ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid (PubChem CID 142245015) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Nameethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
PubChem CID142245015
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Nameethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
SMILESCC.CC.CCCn1nc(CCCCc2ccc(OC(C)C(=O)O)cc2)oc1=O
InChIInChI=1S/C18H24N2O5.2C2H6/c1-3-12-20-18(23)25-16(19-20)7-5-4-6-14-8-10-15(11-9-14)24-13(2)17(21)22;2*1-2/h8-11,13H,3-7,12H2,1-2H3,(H,21,22);2*1-2H3
InChIKeyPWBWRYCSRDZEOI-UHFFFAOYSA-N
XLogP4.72
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[4-[(E)-2-methylbut-2-enyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 142245024
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one
CID 20820595
2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 58845444
ethane;3-[4-[3-[4-[(2E,3Z)-4-ethyl-2-ethylidene-5-methoxyhexa-3,5-dienyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-3-methylpentanoic acid
CID 142244998
3-[(2R)-2-hydroxy-3-phenoxypropyl]-5-propyl-1,3,4-oxadiazol-2-one
CID 97243364
2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845450
2-ethoxy-2-(4-nonylphenoxy)acetic acid
CID 100952243
(2R)-2-(4-propylphenoxy)propanoyl chloride
CID 86712374

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid?
The IUPAC name of ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid (CID 142245015) is ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid.
What is the SMILES notation for ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid?
The canonical SMILES for ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid is CC.CC.CCCn1nc(CCCCc2ccc(OC(C)C(=O)O)cc2)oc1=O.
What is the InChIKey of ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid?
The InChIKey is PWBWRYCSRDZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5.2C2H6/c1-3-12-20-18(23)25-16(19-20)7-5-4-6-14-8-10-15(11-9-14)24-13(2)17(21)22;2*1-2/h8-11,13H,3-7,12H2,1-2H3,(H,21,22);2*1-2H3.
What are the key properties of ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid?
ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid is sourced from PubChem (CID 142245015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).