2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid

C25H31NO6 — CID 59659261

IUPAC2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
SMILESCC#CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)O
InChIInChI=1S/C25H31NO6/c1-4-5-12-29-23(25(27)28)16-31-21-11-7-10-20(14-21)30-15-22-18(3)32-24(26-22)19-9-6-8-17(2)13-19/h6,8-9,13,20-21,23H,7,10-12,14-16H2,1-3H3,(H,27,28)/t20-,21+,23?/m0/s1
InChIKeyODPWGDNCQVMMNT-ZOAFEQKISA-N
MW441.52 g/mol
LogP4.30
Rot. Bonds10

About 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid

2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid (PubChem CID 59659261) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
PubChem CID59659261
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
SMILESCC#CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)O
InChIInChI=1S/C25H31NO6/c1-4-5-12-29-23(25(27)28)16-31-21-11-7-10-20(14-21)30-15-22-18(3)32-24(26-22)19-9-6-8-17(2)13-19/h6,8-9,13,20-21,23H,7,10-12,14-16H2,1-3H3,(H,27,28)/t20-,21+,23?/m0/s1
InChIKeyODPWGDNCQVMMNT-ZOAFEQKISA-N
XLogP4.30
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid
CID 159409077
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-ethoxy-3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid;4-(iodomethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 68880983
tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane
CID 87969767
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
4-(iodomethyl)-2-(3-methoxyphenyl)-1,3-oxazole;3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylpropoxy)propanoic acid
CID 68880366
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?
The IUPAC name of 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid (CID 59659261) is 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid.
What is the SMILES notation for 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?
The canonical SMILES for 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid is CC#CCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)O.
What is the InChIKey of 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?
The InChIKey is ODPWGDNCQVMMNT-ZOAFEQKISA-N. The full InChI is InChI=1S/C25H31NO6/c1-4-5-12-29-23(25(27)28)16-31-21-11-7-10-20(14-21)30-15-22-18(3)32-24(26-22)19-9-6-8-17(2)13-19/h6,8-9,13,20-21,23H,7,10-12,14-16H2,1-3H3,(H,27,28)/t20-,21+,23?/m0/s1.
What are the key properties of 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid?
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 59659261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).