[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

C20H21ClO4 — CID 3928448

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21ClO4/c1-12(25-19(24)16-10-9-15(21)11-17(16)22)18(23)13-5-7-14(8-6-13)20(2,3)4/h5-12,22H,1-4H3
InChIKeyXFDKQBDLHLBHFA-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.77
Rot. Bonds4

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (PubChem CID 3928448) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
PubChem CID3928448
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21ClO4/c1-12(25-19(24)16-10-9-15(21)11-17(16)22)18(23)13-5-7-14(8-6-13)20(2,3)4/h5-12,22H,1-4H3
InChIKeyXFDKQBDLHLBHFA-UHFFFAOYSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723640
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2100431
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 55321565
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (CID 3928448) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is CC(OC(=O)c1ccc(Cl)cc1O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The InChIKey is XFDKQBDLHLBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-12(25-19(24)16-10-9-15(21)11-17(16)22)18(23)13-5-7-14(8-6-13)20(2,3)4/h5-12,22H,1-4H3.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate has a molecular weight of 360.84 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 3928448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).