(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid

C13H16Cl2O3 — CID 100540443

IUPAC(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
SMILESCCCCO[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16Cl2O3/c1-2-3-6-18-12(13(16)17)8-9-4-5-10(14)11(15)7-9/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyJZNMNVDLOAPOPH-LBPRGKRZSA-N
MW291.17 g/mol
LogP3.81
Rot. Bonds7

About (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid

(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 100540443) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID100540443
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Name(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
SMILESCCCCO[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16Cl2O3/c1-2-3-6-18-12(13(16)17)8-9-4-5-10(14)11(15)7-9/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyJZNMNVDLOAPOPH-LBPRGKRZSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
CID 142176289
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid (CID 100540443) is (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid is CCCCO[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is JZNMNVDLOAPOPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-2-3-6-18-12(13(16)17)8-9-4-5-10(14)11(15)7-9/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid?
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 291.17 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 100540443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).