4-chloro-4-(4-propoxyphenyl)butanoic acid

C13H17ClO3 — CID 103440270

IUPAC4-chloro-4-(4-propoxyphenyl)butanoic acid
SMILESCCCOc1ccc(C(Cl)CCC(=O)O)cc1
InChIInChI=1S/C13H17ClO3/c1-2-9-17-11-5-3-10(4-6-11)12(14)7-8-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKeyVFHHCVFWXDGPDX-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.62
Rot. Bonds7

About 4-chloro-4-(4-propoxyphenyl)butanoic acid

4-chloro-4-(4-propoxyphenyl)butanoic acid (PubChem CID 103440270) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-chloro-4-(4-propoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-chloro-4-(4-propoxyphenyl)butanoic acid
PubChem CID103440270
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name4-chloro-4-(4-propoxyphenyl)butanoic acid
SMILESCCCOc1ccc(C(Cl)CCC(=O)O)cc1
InChIInChI=1S/C13H17ClO3/c1-2-9-17-11-5-3-10(4-6-11)12(14)7-8-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKeyVFHHCVFWXDGPDX-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
5-hydroxy-4-(methylamino)-5-(4-propoxyphenyl)pentanoic acid
CID 82348478
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
3-[[2-hydroxy-2-(4-propoxyphenyl)ethyl]-methylamino]propanoic acid
CID 82216140
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
2-chloro-1-(4-propoxyphenyl)ethanol
CID 83001734
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
(2R)-2-[[(3R)-3-hydroxy-3-(4-propoxyphenyl)propyl]amino]propanoic acid
CID 40643732
4-amino-3-(4-propoxyphenyl)hexanoic acid
CID 66096290
2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 62496445
2-[[1-hydroxy-1-(4-propoxyphenyl)propan-2-yl]amino]acetic acid
CID 82314103

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(4-propoxyphenyl)butanoic acid?
The IUPAC name of 4-chloro-4-(4-propoxyphenyl)butanoic acid (CID 103440270) is 4-chloro-4-(4-propoxyphenyl)butanoic acid.
What is the SMILES notation for 4-chloro-4-(4-propoxyphenyl)butanoic acid?
The canonical SMILES for 4-chloro-4-(4-propoxyphenyl)butanoic acid is CCCOc1ccc(C(Cl)CCC(=O)O)cc1.
What is the InChIKey of 4-chloro-4-(4-propoxyphenyl)butanoic acid?
The InChIKey is VFHHCVFWXDGPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-2-9-17-11-5-3-10(4-6-11)12(14)7-8-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 4-chloro-4-(4-propoxyphenyl)butanoic acid?
4-chloro-4-(4-propoxyphenyl)butanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(4-propoxyphenyl)butanoic acid is sourced from PubChem (CID 103440270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).