ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate

C14H17ClO4 — CID 146005764

IUPACethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C14H17ClO4/c1-3-19-14(17)6-4-5-12(16)10-7-8-11(15)13(9-10)18-2/h7-9H,3-6H2,1-2H3
InChIKeyQWLXJWOOPTXFBZ-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.26
Rot. Bonds7

About ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate

ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate (PubChem CID 146005764) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
PubChem CID146005764
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C14H17ClO4/c1-3-19-14(17)6-4-5-12(16)10-7-8-11(15)13(9-10)18-2/h7-9H,3-6H2,1-2H3
InChIKeyQWLXJWOOPTXFBZ-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116558007
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
CID 143136874
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate (CID 146005764) is ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(Cl)c(OC)c1.
What is the InChIKey of ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate?
The InChIKey is QWLXJWOOPTXFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-3-19-14(17)6-4-5-12(16)10-7-8-11(15)13(9-10)18-2/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate?
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate has a molecular weight of 284.74 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate is sourced from PubChem (CID 146005764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).