[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate

C27H29Cl2NO3 — CID 123577363

IUPAC[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate
SMILESC=C(CCc1nc(-c2ccc(Cl)cc2Cl)oc1C(C)C)c1ccc(OC(=O)CCC)c(C)c1
InChIInChI=1S/C27H29Cl2NO3/c1-6-7-25(31)32-24-13-9-19(14-18(24)5)17(4)8-12-23-26(16(2)3)33-27(30-23)21-11-10-20(28)15-22(21)29/h9-11,13-16H,4,6-8,12H2,1-3,5H3
InChIKeyVVHSMZAOQLAGIB-UHFFFAOYSA-N
MW486.44 g/mol
LogP8.43
Rot. Bonds9

About [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate

[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate (PubChem CID 123577363) has the molecular formula C27H29Cl2NO3 and a molecular weight of 486.44 g/mol. Its IUPAC name is [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate.

Molecular Properties

Compound Name[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate
PubChem CID123577363
Molecular FormulaC27H29Cl2NO3
Molecular Weight486.44 g/mol
Exact Mass485.15
IUPAC Name[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate
SMILESC=C(CCc1nc(-c2ccc(Cl)cc2Cl)oc1C(C)C)c1ccc(OC(=O)CCC)c(C)c1
InChIInChI=1S/C27H29Cl2NO3/c1-6-7-25(31)32-24-13-9-19(14-18(24)5)17(4)8-12-23-26(16(2)3)33-27(30-23)21-11-10-20(28)15-22(21)29/h9-11,13-16H,4,6-8,12H2,1-3,5H3
InChIKeyVVHSMZAOQLAGIB-UHFFFAOYSA-N
XLogP8.43
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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
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
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
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
1-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]ethanone
CID 151729307
3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one
CID 142921169

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate?
The IUPAC name of [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) is [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate.
What is the SMILES notation for [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate?
The canonical SMILES for [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate is C=C(CCc1nc(-c2ccc(Cl)cc2Cl)oc1C(C)C)c1ccc(OC(=O)CCC)c(C)c1.
What is the InChIKey of [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate?
The InChIKey is VVHSMZAOQLAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2NO3/c1-6-7-25(31)32-24-13-9-19(14-18(24)5)17(4)8-12-23-26(16(2)3)33-27(30-23)21-11-10-20(28)15-22(21)29/h9-11,13-16H,4,6-8,12H2,1-3,5H3.
What are the key properties of [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate?
[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate has a molecular weight of 486.44 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenyl] butanoate is sourced from PubChem (CID 123577363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).