[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate

C22H22Cl2O3 — CID 3460107

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H22Cl2O3/c1-14(21(26)16-5-9-17(10-6-16)22(2,3)4)27-20(25)12-8-15-7-11-18(23)13-19(15)24/h5-14H,1-4H3
InChIKeySTVWLCPWXODUDF-UHFFFAOYSA-N
MW405.32 g/mol
LogP6.12
Rot. Bonds5

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 3460107) has the molecular formula C22H22Cl2O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID3460107
Molecular FormulaC22H22Cl2O3
Molecular Weight405.32 g/mol
Exact Mass404.09
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H22Cl2O3/c1-14(21(26)16-5-9-17(10-6-16)22(2,3)4)27-20(25)12-8-15-7-11-18(23)13-19(15)24/h5-14H,1-4H3
InChIKeySTVWLCPWXODUDF-UHFFFAOYSA-N
XLogP6.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355525
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550215
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874007
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 3928448

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate (CID 3460107) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate is CC(OC(=O)C=Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is STVWLCPWXODUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O3/c1-14(21(26)16-5-9-17(10-6-16)22(2,3)4)27-20(25)12-8-15-7-11-18(23)13-19(15)24/h5-14H,1-4H3.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 405.32 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3460107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).