3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

C26H27Cl2NO5 — CID 123375557

IUPAC3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCC(C)C(=O)O
InChIInChI=1S/C26H27Cl2NO5/c1-14(2)24-21(29-25(34-24)19-7-6-18(27)12-20(19)28)8-9-22(30)17-5-10-23(15(3)11-17)33-13-16(4)26(31)32/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,31,32)
InChIKeyIYDMUUBNPPEVFA-UHFFFAOYSA-N
MW504.41 g/mol
LogP7.00
Rot. Bonds10

About 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 123375557) has the molecular formula C26H27Cl2NO5 and a molecular weight of 504.41 g/mol. Its IUPAC name is 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID123375557
Molecular FormulaC26H27Cl2NO5
Molecular Weight504.41 g/mol
Exact Mass503.13
IUPAC Name3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCC(C)C(=O)O
InChIInChI=1S/C26H27Cl2NO5/c1-14(2)24-21(29-25(34-24)19-7-6-18(27)12-20(19)28)8-9-22(30)17-5-10-23(15(3)11-17)33-13-16(4)26(31)32/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,31,32)
InChIKeyIYDMUUBNPPEVFA-UHFFFAOYSA-N
XLogP7.00
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid
CID 12993430
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid
CID 67417775
3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[4-(2-hydroxyethoxy)-3-methylphenyl]propan-1-one
CID 165116339
ethyl 2-[2-chloro-4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]phenoxy]acetate
CID 90865655
3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 138469655
ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate
CID 67419590
[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate
CID 123577363
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-3-methylphenoxy]acetic acid
CID 25129242
1-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-3-[2-(4-chloro-2-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propan-1-one
CID 165402218
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate
CID 67419197
3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one
CID 142921169
3-[2-(4-chloro-2-hydroxyphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-(4-ethoxy-3-methylphenyl)propan-1-one;3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-(4-ethoxy-3-methylphenyl)propan-1-one;3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[3-methyl-4-(2-oxopropylsulfanyl)phenyl]propan-1-one;3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]-1-[4-(2-oxopropoxy)-3-prop-2-enylphenyl]propan-1-one;2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid;1-(4-ethoxy-3-methylphenyl)-3-[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one;1-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
CID 157172557

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 123375557) is 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCC(C)C(=O)O.
What is the InChIKey of 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is IYDMUUBNPPEVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2NO5/c1-14(2)24-21(29-25(34-24)19-7-6-18(27)12-20(19)28)8-9-22(30)17-5-10-23(15(3)11-17)33-13-16(4)26(31)32/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 504.41 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 123375557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).