tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate

C15H19ClO4 — CID 106819639

IUPACtert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCOc1cc(Cl)ccc1C(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClO4/c1-9(14(18)20-15(2,3)4)13(17)11-7-6-10(16)8-12(11)19-5/h6-9H,1-5H3
InChIKeyNZNLPBKKDMHHKC-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate (PubChem CID 106819639) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate
PubChem CID106819639
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Nametert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate
SMILESCOc1cc(Cl)ccc1C(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClO4/c1-9(14(18)20-15(2,3)4)13(17)11-7-6-10(16)8-12(11)19-5/h6-9H,1-5H3
InChIKeyNZNLPBKKDMHHKC-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methoxybenzamide
CID 19741766
tert-butyl 2-[4-[(E)-3-(4-chloro-2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]propanoate;ethane
CID 142986318
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
sodium (4-chloro-2-methoxybenzoyl)azanide
CID 143390401
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
N-(2-amino-2-oxoethyl)-4-chloro-2-methoxybenzamide
CID 63362049
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
(4-chloro-2-methoxyphenyl)-(2,4,6-trichlorophenyl)methanone
CID 105348850
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
1-(4-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate (CID 106819639) is tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate is COc1cc(Cl)ccc1C(=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is NZNLPBKKDMHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-9(14(18)20-15(2,3)4)13(17)11-7-6-10(16)8-12(11)19-5/h6-9H,1-5H3.
What are the key properties of tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 298.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 106819639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).