3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid

C15H21ClO5 — CID 83957317

IUPAC3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1cc(Cl)c(OC)c(OC)c1OC
InChIInChI=1S/C15H21ClO5/c1-5-6-9(7-12(17)18)10-8-11(16)14(20-3)15(21-4)13(10)19-2/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeySMWXEMIABSXVKR-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.72
Rot. Bonds8

About 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid

3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid (PubChem CID 83957317) has the molecular formula C15H21ClO5 and a molecular weight of 316.78 g/mol. Its IUPAC name is 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
PubChem CID83957317
Molecular FormulaC15H21ClO5
Molecular Weight316.78 g/mol
Exact Mass316.11
IUPAC Name3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1cc(Cl)c(OC)c(OC)c1OC
InChIInChI=1S/C15H21ClO5/c1-5-6-9(7-12(17)18)10-8-11(16)14(20-3)15(21-4)13(10)19-2/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeySMWXEMIABSXVKR-UHFFFAOYSA-N
XLogP3.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
CID 83925579
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
CID 83959167
4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
CID 83925663
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid?
The IUPAC name of 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid (CID 83957317) is 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid?
The canonical SMILES for 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid is CCCC(CC(=O)O)c1cc(Cl)c(OC)c(OC)c1OC.
What is the InChIKey of 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid?
The InChIKey is SMWXEMIABSXVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO5/c1-5-6-9(7-12(17)18)10-8-11(16)14(20-3)15(21-4)13(10)19-2/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid?
3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid has a molecular weight of 316.78 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid is sourced from PubChem (CID 83957317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).