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

C14H19ClO4 — CID 83959381

IUPAC3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
SMILESCCOc1cc(Cl)c(C(C)CC(=O)O)cc1OCC
InChIInChI=1S/C14H19ClO4/c1-4-18-12-7-10(9(3)6-14(16)17)11(15)8-13(12)19-5-2/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyFUFDOSBGXDMKMY-UHFFFAOYSA-N
MW286.75 g/mol
LogP3.72
Rot. Bonds7

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

3-(2-chloro-4,5-diethoxyphenyl)butanoic acid (PubChem CID 83959381) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
PubChem CID83959381
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
SMILESCCOc1cc(Cl)c(C(C)CC(=O)O)cc1OCC
InChIInChI=1S/C14H19ClO4/c1-4-18-12-7-10(9(3)6-14(16)17)11(15)8-13(12)19-5-2/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyFUFDOSBGXDMKMY-UHFFFAOYSA-N
XLogP3.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091
2-chloro-N-[(1R)-1-(2-chloro-4,5-diethoxyphenyl)ethyl]benzamide
CID 1008423
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpropan-1-one
CID 43340747
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
CID 114876048
2-chloro-4,5-diethoxybenzamide
CID 82268164
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
N-(2-chloro-4,5-diethoxyphenyl)propanamide
CID 852887

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid?
The IUPAC name of 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid (CID 83959381) is 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid?
The canonical SMILES for 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid is CCOc1cc(Cl)c(C(C)CC(=O)O)cc1OCC.
What is the InChIKey of 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid?
The InChIKey is FUFDOSBGXDMKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-4-18-12-7-10(9(3)6-14(16)17)11(15)8-13(12)19-5-2/h7-9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-chloro-4,5-diethoxyphenyl)butanoic acid?
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid has a molecular weight of 286.75 g/mol, XLogP of 3.72, 7 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-diethoxyphenyl)butanoic acid is sourced from PubChem (CID 83959381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).