1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone

C23H27ClO4 — CID 89085592

IUPAC1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)c2c(O)cc(Cl)cc2C(C)=O)c1
InChIInChI=1S/C23H27ClO4/c1-12(25)14-8-17(22(3,4)5)21(28)18(9-14)23(6,7)20-16(13(2)26)10-15(24)11-19(20)27/h8-11,27-28H,1-7H3
InChIKeyRDLSCARVWJUJNA-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.78
Rot. Bonds4

About 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone

1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone (PubChem CID 89085592) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone
PubChem CID89085592
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)c2c(O)cc(Cl)cc2C(C)=O)c1
InChIInChI=1S/C23H27ClO4/c1-12(25)14-8-17(22(3,4)5)21(28)18(9-14)23(6,7)20-16(13(2)26)10-15(24)11-19(20)27/h8-11,27-28H,1-7H3
InChIKeyRDLSCARVWJUJNA-UHFFFAOYSA-N
XLogP5.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
CID 170078691
1-(2-tert-butyl-5-chlorophenyl)ethanone
CID 84781393
1-(3,5-ditert-butyl-4-methylphenyl)ethanone
CID 71103075
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
1-(2-bromo-5-chloro-3-hydroxyphenyl)ethanone
CID 131292980
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
2-(2-aminopropan-2-yl)-6-tert-butyl-4-chlorophenol
CID 117356716
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
2-amino-3-tert-butyl-5-chlorobenzoic acid
CID 142738161

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone (CID 89085592) is 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone is CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)c2c(O)cc(Cl)cc2C(C)=O)c1.
What is the InChIKey of 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone?
The InChIKey is RDLSCARVWJUJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-12(25)14-8-17(22(3,4)5)21(28)18(9-14)23(6,7)20-16(13(2)26)10-15(24)11-19(20)27/h8-11,27-28H,1-7H3.
What are the key properties of 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone?
1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone has a molecular weight of 402.92 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-acetyl-4-chloro-6-hydroxyphenyl)propan-2-yl]-5-tert-butyl-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 89085592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).