2-[3-(4-phenylbutoxy)phenyl]acetic acid

C18H20O3 — CID 114332927

IUPAC2-[3-(4-phenylbutoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C18H20O3/c19-18(20)14-16-10-6-11-17(13-16)21-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13H,4-5,9,12,14H2,(H,19,20)
InChIKeyMHJAJBCBQDTKEE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.72
Rot. Bonds8

About 2-[3-(4-phenylbutoxy)phenyl]acetic acid

2-[3-(4-phenylbutoxy)phenyl]acetic acid (PubChem CID 114332927) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[3-(4-phenylbutoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-phenylbutoxy)phenyl]acetic acid
PubChem CID114332927
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-[3-(4-phenylbutoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C18H20O3/c19-18(20)14-16-10-6-11-17(13-16)21-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13H,4-5,9,12,14H2,(H,19,20)
InChIKeyMHJAJBCBQDTKEE-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.72
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

2-(3-octoxyphenyl)acetic acid
CID 11975056
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
3-(6-phenylhexoxy)phenol
CID 54079626
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetic acid
CID 170705356

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylbutoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-phenylbutoxy)phenyl]acetic acid (CID 114332927) is 2-[3-(4-phenylbutoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-phenylbutoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-phenylbutoxy)phenyl]acetic acid is O=C(O)Cc1cccc(OCCCCc2ccccc2)c1.
What is the InChIKey of 2-[3-(4-phenylbutoxy)phenyl]acetic acid?
The InChIKey is MHJAJBCBQDTKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c19-18(20)14-16-10-6-11-17(13-16)21-12-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-11,13H,4-5,9,12,14H2,(H,19,20).
What are the key properties of 2-[3-(4-phenylbutoxy)phenyl]acetic acid?
2-[3-(4-phenylbutoxy)phenyl]acetic acid has a molecular weight of 284.36 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylbutoxy)phenyl]acetic acid is sourced from PubChem (CID 114332927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).