2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid

C18H19ClO3 — CID 51057189

IUPAC2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-13(18(20)21)15-9-10-17(16(19)12-15)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,21)
InChIKeyJZYAHKPZKOOSGS-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid

2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid (PubChem CID 51057189) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
PubChem CID51057189
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-13(18(20)21)15-9-10-17(16(19)12-15)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,21)
InChIKeyJZYAHKPZKOOSGS-UHFFFAOYSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.54
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

(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
2-[3-chloro-4-[3-(3-hydroxy-4-pentanoyl-2-propylphenoxy)propyl]phenyl]propanoic acid
CID 54396144
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-[3-chloro-4-(2-phenylethoxy)phenyl]-1,1-diethylurea
CID 12942091
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid (CID 51057189) is 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid is CC(C(=O)O)c1ccc(OCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid?
The InChIKey is JZYAHKPZKOOSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-13(18(20)21)15-9-10-17(16(19)12-15)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,21).
What are the key properties of 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid?
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid has a molecular weight of 318.80 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 51057189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).