methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate

C14H17ClO4 — CID 82550072

IUPACmethyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C14H17ClO4/c1-9(2)19-13-6-4-10(15)8-11(13)12(16)5-7-14(17)18-3/h4,6,8-9H,5,7H2,1-3H3
InChIKeyHZXZNFILAPLSEP-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate

methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate (PubChem CID 82550072) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
PubChem CID82550072
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C14H17ClO4/c1-9(2)19-13-6-4-10(15)8-11(13)12(16)5-7-14(17)18-3/h4,6,8-9H,5,7H2,1-3H3
InChIKeyHZXZNFILAPLSEP-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
CID 82051215
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
4-(5-chloro-2-methoxyphenyl)-4-oxo-N-(4-propan-2-yloxyphenyl)butanamide
CID 108808305
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
methyl 4-(5-chloro-2-propylsulfanylphenyl)-4-oxobutanoate
CID 82553568
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
1-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93192409
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate (CID 82550072) is methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc(Cl)ccc1OC(C)C.
What is the InChIKey of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate?
The InChIKey is HZXZNFILAPLSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-9(2)19-13-6-4-10(15)8-11(13)12(16)5-7-14(17)18-3/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate?
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate has a molecular weight of 284.74 g/mol, XLogP of 3.26, 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-propan-2-yloxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 82550072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).