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

C30H46N2O6 — CID 142244983

IUPACethane;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
SMILESCC.CC.CC.COC1=CC=C(Cn2nc(CCCc3ccc(OC(C)C(=O)O)cc3)oc2=O)CC=C1C
InChIInChI=1S/C24H28N2O6.3C2H6/c1-16-7-8-19(11-14-21(16)30-3)15-26-24(29)32-22(25-26)6-4-5-18-9-12-20(13-10-18)31-17(2)23(27)28;3*1-2/h7,9-14,17H,4-6,8,15H2,1-3H3,(H,27,28);3*1-2H3
InChIKeyWXXWQPPYGBRKCU-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.75
Rot. Bonds10

About 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

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 (PubChem CID 142244983) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142244983
Molecular FormulaC30H46N2O6
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Nameethane;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
SMILESCC.CC.CC.COC1=CC=C(Cn2nc(CCCc3ccc(OC(C)C(=O)O)cc3)oc2=O)CC=C1C
InChIInChI=1S/C24H28N2O6.3C2H6/c1-16-7-8-19(11-14-21(16)30-3)15-26-24(29)32-22(25-26)6-4-5-18-9-12-20(13-10-18)31-17(2)23(27)28;3*1-2/h7,9-14,17H,4-6,8,15H2,1-3H3,(H,27,28);3*1-2H3
InChIKeyWXXWQPPYGBRKCU-UHFFFAOYSA-N
XLogP6.75
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
CID 142245015
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-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845450
2-(4-octylphenoxy)propanoic acid
CID 158773320
2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 58845444
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
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
N-[3-(4-ethoxyphenyl)propyl]-2-(4-methoxyphenoxy)propanamide
CID 132653933
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
acetic acid;2-[(4-methylphenyl)methyl]-5-[3-(4-propan-2-yloxyphenyl)propyl]-4H-1,2,4-triazol-3-one
CID 143273738
1-(4-butylphenoxy)-3-(4-methylphenoxy)butan-2-one
CID 20820595
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.COC1=CC=C(Cn2nc(CCCc3ccc(OC(C)C(=O)O)cc3)oc2=O)CC=C1C.
What is the InChIKey of 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?
The InChIKey is WXXWQPPYGBRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6.3C2H6/c1-16-7-8-19(11-14-21(16)30-3)15-26-24(29)32-22(25-26)6-4-5-18-9-12-20(13-10-18)31-17(2)23(27)28;3*1-2/h7,9-14,17H,4-6,8,15H2,1-3H3,(H,27,28);3*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 530.71 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142244983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).