3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid

C29H34O5 — CID 18443221

IUPAC3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H34O5/c1-29(2,3)24-12-8-22(9-13-24)23-10-16-26(17-11-23)34-19-5-18-33-25-14-6-21(7-15-25)20-27(32-4)28(30)31/h6-17,27H,5,18-20H2,1-4H3,(H,30,31)
InChIKeyDCQLFDFFRYZYLG-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.14
Rot. Bonds11

About 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid

3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 18443221) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID18443221
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H34O5/c1-29(2,3)24-12-8-22(9-13-24)23-10-16-26(17-11-23)34-19-5-18-33-25-14-6-21(7-15-25)20-27(32-4)28(30)31/h6-17,27H,5,18-20H2,1-4H3,(H,30,31)
InChIKeyDCQLFDFFRYZYLG-UHFFFAOYSA-N
XLogP6.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-[2-[4-(2,2-dimethylpropanoylamino)phenoxy]ethoxy]phenyl]-2-methoxypropanoic acid
CID 58822714
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid (CID 18443221) is 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCCOc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is DCQLFDFFRYZYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-29(2,3)24-12-8-22(9-13-24)23-10-16-26(17-11-23)34-19-5-18-33-25-14-6-21(7-15-25)20-27(32-4)28(30)31/h6-17,27H,5,18-20H2,1-4H3,(H,30,31).
What are the key properties of 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 462.59 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18443221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).