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

C30H44N2O6 — CID 142244998

IUPACethane;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
SMILESC=C(OC)/C(=C\C(=C/C)Cn1nc(CCCc2ccc(OC(C)(CC)CC(=O)O)cc2)oc1=O)CC.CC
InChIInChI=1S/C28H38N2O6.C2H6/c1-7-21(17-23(8-2)20(4)34-6)19-30-27(33)35-25(29-30)12-10-11-22-13-15-24(16-14-22)36-28(5,9-3)18-26(31)32;1-2/h7,13-17H,4,8-12,18-19H2,1-3,5-6H3,(H,31,32);1-2H3/b21-7-,23-17-;
InChIKeyHFLBTSHZMUYBBV-LVXVUSQKSA-N
MW528.69 g/mol
LogP6.50
Rot. Bonds15

About 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

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 (PubChem CID 142244998) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142244998
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Nameethane;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
SMILESC=C(OC)/C(=C\C(=C/C)Cn1nc(CCCc2ccc(OC(C)(CC)CC(=O)O)cc2)oc1=O)CC.CC
InChIInChI=1S/C28H38N2O6.C2H6/c1-7-21(17-23(8-2)20(4)34-6)19-30-27(33)35-25(29-30)12-10-11-22-13-15-24(16-14-22)36-28(5,9-3)18-26(31)32;1-2/h7,13-17H,4,8-12,18-19H2,1-3,5-6H3,(H,31,32);1-2H3/b21-7-,23-17-;
InChIKeyHFLBTSHZMUYBBV-LVXVUSQKSA-N
XLogP6.50
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 58845444
2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845450
ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
CID 142245015
2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845436
2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid
CID 59015913
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-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 59015901
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-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(OC)/C(=C\C(=C/C)Cn1nc(CCCc2ccc(OC(C)(CC)CC(=O)O)cc2)oc1=O)CC.CC.
What is the InChIKey of 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?
The InChIKey is HFLBTSHZMUYBBV-LVXVUSQKSA-N. The full InChI is InChI=1S/C28H38N2O6.C2H6/c1-7-21(17-23(8-2)20(4)34-6)19-30-27(33)35-25(29-30)12-10-11-22-13-15-24(16-14-22)36-28(5,9-3)18-26(31)32;1-2/h7,13-17H,4,8-12,18-19H2,1-3,5-6H3,(H,31,32);1-2H3/b21-7-,23-17-;.
What are the key properties of 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?
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 has a molecular weight of 528.69 g/mol, XLogP of 6.50, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142244998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).