3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C26H33NO3S — CID 166657489

IUPAC3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCC1=CC=C(c2nsc(C(C)C)c2COc2ccc(CCC(=O)O)c(C)c2C)CC1
InChIInChI=1S/C26H33NO3S/c1-6-19-7-9-21(10-8-19)25-22(26(16(2)3)31-27-25)15-30-23-13-11-20(12-14-24(28)29)17(4)18(23)5/h7,9,11,13,16H,6,8,10,12,14-15H2,1-5H3,(H,28,29)
InChIKeyGVYUVAOBUNQGJX-UHFFFAOYSA-N
MW439.62 g/mol
LogP6.99
Rot. Bonds9

About 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 166657489) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID166657489
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCC1=CC=C(c2nsc(C(C)C)c2COc2ccc(CCC(=O)O)c(C)c2C)CC1
InChIInChI=1S/C26H33NO3S/c1-6-19-7-9-21(10-8-19)25-22(26(16(2)3)31-27-25)15-30-23-13-11-20(12-14-24(28)29)17(4)18(23)5/h7,9,11,13,16H,6,8,10,12,14-15H2,1-5H3,(H,28,29)
InChIKeyGVYUVAOBUNQGJX-UHFFFAOYSA-N
XLogP6.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418349
3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
CID 85471430
3-[4-[[5-chloro-6-(difluoromethoxy)-2-ethyl-1-benzofuran-7-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418834
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 90418840
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85471958
3-[2,3-dimethyl-4-[(5-methyl-2-propyl-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
CID 90441246
3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85472087
3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 156758438
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139480260

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 166657489) is 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCC1=CC=C(c2nsc(C(C)C)c2COc2ccc(CCC(=O)O)c(C)c2C)CC1.
What is the InChIKey of 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is GVYUVAOBUNQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-6-19-7-9-21(10-8-19)25-22(26(16(2)3)31-27-25)15-30-23-13-11-20(12-14-24(28)29)17(4)18(23)5/h7,9,11,13,16H,6,8,10,12,14-15H2,1-5H3,(H,28,29).
What are the key properties of 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 439.62 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 166657489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).