methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate

C14H17ClO4 — CID 82553262

IUPACmethyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
SMILESCCOc1cc(C)c(Cl)cc1C(=O)CCC(=O)OC
InChIInChI=1S/C14H17ClO4/c1-4-19-13-7-9(2)11(15)8-10(13)12(16)5-6-14(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeyGWYSPNROLDICML-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.18
Rot. Bonds6

About methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate

methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate (PubChem CID 82553262) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
PubChem CID82553262
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
SMILESCCOc1cc(C)c(Cl)cc1C(=O)CCC(=O)OC
InChIInChI=1S/C14H17ClO4/c1-4-19-13-7-9(2)11(15)8-10(13)12(16)5-6-14(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeyGWYSPNROLDICML-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
1-(5-chloro-2-ethoxy-4-methylphenyl)-2-morpholin-4-ylethanone
CID 82053093
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
(5-chloro-2-ethoxy-4-methylphenyl)-thiophen-2-ylmethanone
CID 82053103
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate (CID 82553262) is methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate is CCOc1cc(C)c(Cl)cc1C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate?
The InChIKey is GWYSPNROLDICML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-4-19-13-7-9(2)11(15)8-10(13)12(16)5-6-14(17)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate?
methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate has a molecular weight of 284.74 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82553262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).