ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate

C28H28O4 — CID 58822584

IUPACethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C#CCCOc2ccc(-c3ccccc3)cc2)cc1)OC
InChIInChI=1S/C28H28O4/c1-3-31-28(29)27(30-2)21-23-14-12-22(13-15-23)9-7-8-20-32-26-18-16-25(17-19-26)24-10-5-4-6-11-24/h4-6,10-19,27H,3,8,20-21H2,1-2H3/t27-/m0/s1
InChIKeyZLNOFZACKANYIS-MHZLTWQESA-N
MW428.53 g/mol
LogP5.29
Rot. Bonds9

About ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate

ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate (PubChem CID 58822584) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
PubChem CID58822584
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Nameethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C#CCCOc2ccc(-c3ccccc3)cc2)cc1)OC
InChIInChI=1S/C28H28O4/c1-3-31-28(29)27(30-2)21-23-14-12-22(13-15-23)9-7-8-20-32-26-18-16-25(17-19-26)24-10-5-4-6-11-24/h4-6,10-19,27H,3,8,20-21H2,1-2H3/t27-/m0/s1
InChIKeyZLNOFZACKANYIS-MHZLTWQESA-N
XLogP5.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(3S)-3-methoxy-4-[4-[5-(4-phenoxyphenoxy)pent-1-ynyl]phenyl]butan-2-one
CID 58822624
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
2-hydroxy-3-[4-[3-(4-phenylphenoxy)prop-1-ynyl]phenyl]propanoic acid
CID 142194155
ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
ethyl (2R)-3-[4-(2-hydroxycyclopentyl)oxyphenyl]-2-methoxypropanoate
CID 69423378

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate (CID 58822584) is ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(C#CCCOc2ccc(-c3ccccc3)cc2)cc1)OC.
What is the InChIKey of ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate?
The InChIKey is ZLNOFZACKANYIS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28O4/c1-3-31-28(29)27(30-2)21-23-14-12-22(13-15-23)9-7-8-20-32-26-18-16-25(17-19-26)24-10-5-4-6-11-24/h4-6,10-19,27H,3,8,20-21H2,1-2H3/t27-/m0/s1.
What are the key properties of ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate?
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate has a molecular weight of 428.53 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate is sourced from PubChem (CID 58822584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).