ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate

C27H30O6 — CID 142194138

IUPACethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
SMILESCCOC(=O)C(O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C27H30O6/c1-3-31-27(29)24(28)18-20-10-15-25(26(19-20)30-2)33-17-7-16-32-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-15,19,24,28H,3,7,16-18H2,1-2H3
InChIKeyYKEYVOQZZVKOMU-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.68
Rot. Bonds12

About ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate

ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate (PubChem CID 142194138) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
PubChem CID142194138
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Nameethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
SMILESCCOC(=O)C(O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C27H30O6/c1-3-31-27(29)24(28)18-20-10-15-25(26(19-20)30-2)33-17-7-16-32-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-15,19,24,28H,3,7,16-18H2,1-2H3
InChIKeyYKEYVOQZZVKOMU-UHFFFAOYSA-N
XLogP4.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-4-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22686959
(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 142194230
methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
CID 142194126
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 91601490
2-amino-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]propanoic acid
CID 170879962
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
CID 5183525
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methylphenyl)propanoic acid
CID 165353920
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate (CID 142194138) is ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate is CCOC(=O)C(O)Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate?
The InChIKey is YKEYVOQZZVKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-3-31-27(29)24(28)18-20-10-15-25(26(19-20)30-2)33-17-7-16-32-23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-15,19,24,28H,3,7,16-18H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate?
ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate has a molecular weight of 450.53 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate is sourced from PubChem (CID 142194138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).