2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid

C17H17ClO3 — CID 10638258

IUPAC2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1OCCCc1ccccc1
InChIInChI=1S/C17H17ClO3/c18-15-8-9-16(14(11-15)12-17(19)20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20)
InChIKeyFPRMZRITPFNTJJ-UHFFFAOYSA-N
MW304.77 g/mol
LogP3.98
Rot. Bonds7

About 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid

2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid (PubChem CID 10638258) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
PubChem CID10638258
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1OCCCc1ccccc1
InChIInChI=1S/C17H17ClO3/c18-15-8-9-16(14(11-15)12-17(19)20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20)
InChIKeyFPRMZRITPFNTJJ-UHFFFAOYSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.98
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

[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 126714734
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 107699954
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-4-phenylbutanamide
CID 164852021
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid (CID 10638258) is 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid is O=C(O)Cc1cc(Cl)ccc1OCCCc1ccccc1.
What is the InChIKey of 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid?
The InChIKey is FPRMZRITPFNTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c18-15-8-9-16(14(11-15)12-17(19)20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20).
What are the key properties of 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid?
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid has a molecular weight of 304.77 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid is sourced from PubChem (CID 10638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).