5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one

C16H23ClO4 — CID 83925579

IUPAC5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cc(Cl)c(OC)c(OC)c1OC
InChIInChI=1S/C16H23ClO4/c1-6-11(8-7-10(2)18)12-9-13(17)15(20-4)16(21-5)14(12)19-3/h9,11H,6-8H2,1-5H3
InChIKeyIFEQOWOAWQVGQW-UHFFFAOYSA-N
MW314.81 g/mol
LogP4.23
Rot. Bonds8

About 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one

5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one (PubChem CID 83925579) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
PubChem CID83925579
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Name5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cc(Cl)c(OC)c(OC)c1OC
InChIInChI=1S/C16H23ClO4/c1-6-11(8-7-10(2)18)12-9-13(17)15(20-4)16(21-5)14(12)19-3/h9,11H,6-8H2,1-5H3
InChIKeyIFEQOWOAWQVGQW-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
CID 83957317
4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
CID 83925663
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826
5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one
CID 83925872
5-(5-ethyl-2-methoxyphenyl)heptan-2-one
CID 83942671
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
CID 83941200
5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
CID 83930594
2-(3,5-dichloro-2-methoxyphenyl)butan-1-ol
CID 116964127
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
5-(4-ethoxy-2,3-dimethylphenyl)heptan-2-one
CID 83939803
5-(3,5-dimethylphenyl)heptan-2-one
CID 83922345
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one?
The IUPAC name of 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one (CID 83925579) is 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one.
What is the SMILES notation for 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one?
The canonical SMILES for 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one is CCC(CCC(C)=O)c1cc(Cl)c(OC)c(OC)c1OC.
What is the InChIKey of 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one?
The InChIKey is IFEQOWOAWQVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-6-11(8-7-10(2)18)12-9-13(17)15(20-4)16(21-5)14(12)19-3/h9,11H,6-8H2,1-5H3.
What are the key properties of 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one?
5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one has a molecular weight of 314.81 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one is sourced from PubChem (CID 83925579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).