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

C26H29Cl2NO4 — CID 165402218

IUPAC1-[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
SMILESCc1cc(Cl)ccc1-c1nc(CCC(=O)c2ccc(OC(C)(C)CO)c(Cl)c2)c(C(C)C)o1
InChIInChI=1S/C26H29Cl2NO4/c1-15(2)24-21(29-25(32-24)19-8-7-18(27)12-16(19)3)9-10-22(31)17-6-11-23(20(28)13-17)33-26(4,5)14-30/h6-8,11-13,15,30H,9-10,14H2,1-5H3
InChIKeyPFCVXKQIAGPNGM-UHFFFAOYSA-N
MW490.43 g/mol
LogP7.05
Rot. Bonds9

About 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

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 (PubChem CID 165402218) has the molecular formula C26H29Cl2NO4 and a molecular weight of 490.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165402218
Molecular FormulaC26H29Cl2NO4
Molecular Weight490.43 g/mol
Exact Mass489.15
IUPAC Name1-[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
SMILESCc1cc(Cl)ccc1-c1nc(CCC(=O)c2ccc(OC(C)(C)CO)c(Cl)c2)c(C(C)C)o1
InChIInChI=1S/C26H29Cl2NO4/c1-15(2)24-21(29-25(32-24)19-8-7-18(27)12-16(19)3)9-10-22(31)17-6-11-23(20(28)13-17)33-26(4,5)14-30/h6-8,11-13,15,30H,9-10,14H2,1-5H3
InChIKeyPFCVXKQIAGPNGM-UHFFFAOYSA-N
XLogP7.05
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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]-2-methylphenoxy]acetic acid
CID 12993430
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-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 123375557
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid
CID 67417775
[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]-2-prop-2-enylphenoxy]ethyl acetate
CID 67419197
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-3-methylphenoxy]acetic acid
CID 25129242
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
3-[2-(2,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-sulfanylphenyl)propan-1-one
CID 142921169
2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-4-yl]-1-hydroxypropyl]-2-methylphenoxy]-2-methylpropan-1-ol
CID 165116353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)ccc1-c1nc(CCC(=O)c2ccc(OC(C)(C)CO)c(Cl)c2)c(C(C)C)o1.
What is the InChIKey of 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?
The InChIKey is PFCVXKQIAGPNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO4/c1-15(2)24-21(29-25(32-24)19-8-7-18(27)12-16(19)3)9-10-22(31)17-6-11-23(20(28)13-17)33-26(4,5)14-30/h6-8,11-13,15,30H,9-10,14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 490.43 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165402218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).