[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium

C27H29O6+ — CID 163612866

IUPAC[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium
SMILESCCOC(Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)[OH2+]
InChIInChI=1S/C27H28O6/c1-2-31-25(27(29)30)19-20-9-13-23(14-10-20)32-17-6-18-33-24-15-11-22(12-16-24)26(28)21-7-4-3-5-8-21/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,29,30)/p+1
InChIKeyHHLIVAUNQMTUME-UHFFFAOYSA-O
MW449.52 g/mol
LogP3.96
Rot. Bonds13

About [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium

[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium (PubChem CID 163612866) has the molecular formula C27H29O6+ and a molecular weight of 449.52 g/mol. Its IUPAC name is [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium.

Molecular Properties

Compound Name[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium
PubChem CID163612866
Molecular FormulaC27H29O6+
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium
SMILESCCOC(Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)[OH2+]
InChIInChI=1S/C27H28O6/c1-2-31-25(27(29)30)19-20-9-13-23(14-10-20)32-17-6-18-33-24-15-11-22(12-16-24)26(28)21-7-4-3-5-8-21/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,29,30)/p+1
InChIKeyHHLIVAUNQMTUME-UHFFFAOYSA-O
XLogP3.96
TPSA84.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
CID 142194126
2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
CID 23445858
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium?
The IUPAC name of [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium (CID 163612866) is [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium.
What is the SMILES notation for [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium?
The canonical SMILES for [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium is CCOC(Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)[OH2+].
What is the InChIKey of [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium?
The InChIKey is HHLIVAUNQMTUME-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28O6/c1-2-31-25(27(29)30)19-20-9-13-23(14-10-20)32-17-6-18-33-24-15-11-22(12-16-24)26(28)21-7-4-3-5-8-21/h3-5,7-16,25H,2,6,17-19H2,1H3,(H,29,30)/p+1.
What are the key properties of [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium?
[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium has a molecular weight of 449.52 g/mol, XLogP of 3.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium is sourced from PubChem (CID 163612866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).