butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

C20H21ClO4 — CID 18514158

IUPACbutan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCCC(C)OC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1
InChIInChI=1S/C20H21ClO4/c1-4-13(2)25-20(23)17(14-9-6-5-7-10-14)19(22)18-15(21)11-8-12-16(18)24-3/h5-13,17H,4H2,1-3H3
InChIKeyRHMOBAKUPUXQBP-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.66
Rot. Bonds7

About butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18514158) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18514158
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Namebutan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCCC(C)OC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1
InChIInChI=1S/C20H21ClO4/c1-4-13(2)25-20(23)17(14-9-6-5-7-10-14)19(22)18-15(21)11-8-12-16(18)24-3/h5-13,17H,4H2,1-3H3
InChIKeyRHMOBAKUPUXQBP-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.66
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

oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
CID 118693103
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
CID 18514476
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (CID 18514158) is butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is CCC(C)OC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1.
What is the InChIKey of butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is RHMOBAKUPUXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-4-13(2)25-20(23)17(14-9-6-5-7-10-14)19(22)18-15(21)11-8-12-16(18)24-3/h5-13,17H,4H2,1-3H3.
What are the key properties of butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 360.84 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18514158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).