2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid

C29H35NO5 — CID 69208124

IUPAC2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
SMILESCCCc1oc(-c2ccc(C)cc2)nc1CO[C@H]1CCCC(OCc2cccc(C)c2C(=O)O)C1
InChIInChI=1S/C29H35NO5/c1-4-7-26-25(30-28(35-26)21-14-12-19(2)13-15-21)18-34-24-11-6-10-23(16-24)33-17-22-9-5-8-20(3)27(22)29(31)32/h5,8-9,12-15,23-24H,4,6-7,10-11,16-18H2,1-3H3,(H,31,32)/t23?,24-/m0/s1
InChIKeyOIACJOUOJRLBNM-CGAIIQECSA-N
MW477.60 g/mol
LogP6.65
Rot. Bonds10

About 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid

2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (PubChem CID 69208124) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
PubChem CID69208124
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
SMILESCCCc1oc(-c2ccc(C)cc2)nc1CO[C@H]1CCCC(OCc2cccc(C)c2C(=O)O)C1
InChIInChI=1S/C29H35NO5/c1-4-7-26-25(30-28(35-26)21-14-12-19(2)13-15-21)18-34-24-11-6-10-23(16-24)33-17-22-9-5-8-20(3)27(22)29(31)32/h5,8-9,12-15,23-24H,4,6-7,10-11,16-18H2,1-3H3,(H,31,32)/t23?,24-/m0/s1
InChIKeyOIACJOUOJRLBNM-CGAIIQECSA-N
XLogP6.65
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997895
2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 22493665
2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997902
2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58781016
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid
CID 59659289
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
CID 172695402
2-[[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 11589732
2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58864622
2-[[3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 10099671
2-[2-[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-6-methylbenzoic acid
CID 22493671
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (CID 69208124) is 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is CCCc1oc(-c2ccc(C)cc2)nc1CO[C@H]1CCCC(OCc2cccc(C)c2C(=O)O)C1.
What is the InChIKey of 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The InChIKey is OIACJOUOJRLBNM-CGAIIQECSA-N. The full InChI is InChI=1S/C29H35NO5/c1-4-7-26-25(30-28(35-26)21-14-12-19(2)13-15-21)18-34-24-11-6-10-23(16-24)33-17-22-9-5-8-20(3)27(22)29(31)32/h5,8-9,12-15,23-24H,4,6-7,10-11,16-18H2,1-3H3,(H,31,32)/t23?,24-/m0/s1.
What are the key properties of 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid has a molecular weight of 477.60 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is sourced from PubChem (CID 69208124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).