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

C24H23Cl2NO5 — CID 12993430

IUPAC2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCC(=O)O
InChIInChI=1S/C24H23Cl2NO5/c1-13(2)23-19(27-24(32-23)17-6-5-16(25)11-18(17)26)7-8-20(28)15-4-9-21(14(3)10-15)31-12-22(29)30/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,29,30)
InChIKeyXNNJHGZRPXYHDM-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.36
Rot. Bonds9

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

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid (PubChem CID 12993430) has the molecular formula C24H23Cl2NO5 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid
PubChem CID12993430
Molecular FormulaC24H23Cl2NO5
Molecular Weight476.36 g/mol
Exact Mass475.10
IUPAC Name2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCC(=O)O
InChIInChI=1S/C24H23Cl2NO5/c1-13(2)23-19(27-24(32-23)17-6-5-16(25)11-18(17)26)7-8-20(28)15-4-9-21(14(3)10-15)31-12-22(29)30/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,29,30)
InChIKeyXNNJHGZRPXYHDM-UHFFFAOYSA-N
XLogP6.36
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 123375557
ethyl 2-[2-chloro-4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]phenoxy]acetate
CID 90865655
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid
CID 67417775
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-3-methylphenoxy]acetic acid
CID 25129242
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-[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
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
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid (CID 12993430) is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid is Cc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid?
The InChIKey is XNNJHGZRPXYHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO5/c1-13(2)23-19(27-24(32-23)17-6-5-16(25)11-18(17)26)7-8-20(28)15-4-9-21(14(3)10-15)31-12-22(29)30/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid?
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid has a molecular weight of 476.36 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 12993430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).