2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

C26H28O5 — CID 18443601

IUPAC2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESCCOC(Cc1cccc(OCCCOc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C26H28O5/c1-2-29-25(26(27)28)19-20-8-6-11-24(18-20)31-17-7-16-30-23-14-12-22(13-15-23)21-9-4-3-5-10-21/h3-6,8-15,18,25H,2,7,16-17,19H2,1H3,(H,27,28)
InChIKeyHSTBYCCXJAUVSU-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.23
Rot. Bonds12

About 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 18443601) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
PubChem CID18443601
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESCCOC(Cc1cccc(OCCCOc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C26H28O5/c1-2-29-25(26(27)28)19-20-8-6-11-24(18-20)31-17-7-16-30-23-14-12-22(13-15-23)21-9-4-3-5-10-21/h3-6,8-15,18,25H,2,7,16-17,19H2,1H3,(H,27,28)
InChIKeyHSTBYCCXJAUVSU-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
CID 73005049
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142699942
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (CID 18443601) is 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is CCOC(Cc1cccc(OCCCOc2ccc(-c3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is HSTBYCCXJAUVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-2-29-25(26(27)28)19-20-8-6-11-24(18-20)31-17-7-16-30-23-14-12-22(13-15-23)21-9-4-3-5-10-21/h3-6,8-15,18,25H,2,7,16-17,19H2,1H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 18443601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).