3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid

C12H15ClO4 — CID 83959363

IUPAC3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(Cl)c(C(C)CC(=O)O)cc1OC
InChIInChI=1S/C12H15ClO4/c1-7(4-12(14)15)8-5-10(16-2)11(17-3)6-9(8)13/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyYIQSHPFWZYZUAM-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.94
Rot. Bonds5

About 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid

3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid (PubChem CID 83959363) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
PubChem CID83959363
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(Cl)c(C(C)CC(=O)O)cc1OC
InChIInChI=1S/C12H15ClO4/c1-7(4-12(14)15)8-5-10(16-2)11(17-3)6-9(8)13/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyYIQSHPFWZYZUAM-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381
3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 83957920
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
1-chloro-2-[(Z)-hex-4-en-2-yl]-4,5-dimethoxybenzene
CID 83943646
4-(2-chloro-4,5-dimethoxyphenyl)pentan-1-amine
CID 83943624
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
CID 82293511
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
3-(2-chlorophenyl)butanoic acid
CID 54775987

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid (CID 83959363) is 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid is COc1cc(Cl)c(C(C)CC(=O)O)cc1OC.
What is the InChIKey of 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid?
The InChIKey is YIQSHPFWZYZUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7(4-12(14)15)8-5-10(16-2)11(17-3)6-9(8)13/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid?
3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 83959363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).