propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate

C48H56F6O8 — CID 87538594

IUPACpropan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate
SMILESCCO[C@@H](Cc1ccc(OCCCc2ccc(-c3ccc(CCCOc4ccc(C[C@H](OCC)C(=O)OC(C)C)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1)C(=O)OC(C)C
InChIInChI=1S/C48H56F6O8/c1-7-57-43(45(55)61-31(3)4)27-33-13-21-39(22-14-33)59-25-9-11-35-17-19-37(29-41(35)47(49,50)51)38-20-18-36(42(30-38)48(52,53)54)12-10-26-60-40-23-15-34(16-24-40)28-44(58-8-2)46(56)62-32(5)6/h13-24,29-32,43-44H,7-12,25-28H2,1-6H3/t43-,44-/m0/s1
InChIKeyAVHXMLRCYDJKRT-CXNSMIOJSA-N
MW874.96 g/mol
LogP11.21
Rot. Bonds23

About propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate

propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate (PubChem CID 87538594) has the molecular formula C48H56F6O8 and a molecular weight of 874.96 g/mol. Its IUPAC name is propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate
PubChem CID87538594
Molecular FormulaC48H56F6O8
Molecular Weight874.96 g/mol
Exact Mass874.39
IUPAC Namepropan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate
SMILESCCO[C@@H](Cc1ccc(OCCCc2ccc(-c3ccc(CCCOc4ccc(C[C@H](OCC)C(=O)OC(C)C)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1)C(=O)OC(C)C
InChIInChI=1S/C48H56F6O8/c1-7-57-43(45(55)61-31(3)4)27-33-13-21-39(22-14-33)59-25-9-11-35-17-19-37(29-41(35)47(49,50)51)38-20-18-36(42(30-38)48(52,53)54)12-10-26-60-40-23-15-34(16-24-40)28-44(58-8-2)46(56)62-32(5)6/h13-24,29-32,43-44H,7-12,25-28H2,1-6H3/t43-,44-/m0/s1
InChIKeyAVHXMLRCYDJKRT-CXNSMIOJSA-N
XLogP11.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate (CID 87538594) is propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate is CCO[C@@H](Cc1ccc(OCCCc2ccc(-c3ccc(CCCOc4ccc(C[C@H](OCC)C(=O)OC(C)C)cc4)c(C(F)(F)F)c3)cc2C(F)(F)F)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate?
The InChIKey is AVHXMLRCYDJKRT-CXNSMIOJSA-N. The full InChI is InChI=1S/C48H56F6O8/c1-7-57-43(45(55)61-31(3)4)27-33-13-21-39(22-14-33)59-25-9-11-35-17-19-37(29-41(35)47(49,50)51)38-20-18-36(42(30-38)48(52,53)54)12-10-26-60-40-23-15-34(16-24-40)28-44(58-8-2)46(56)62-32(5)6/h13-24,29-32,43-44H,7-12,25-28H2,1-6H3/t43-,44-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate?
propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate has a molecular weight of 874.96 g/mol, XLogP of 11.21, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-ethoxy-3-[4-[3-[4-[4-[3-[4-[(2S)-2-ethoxy-3-oxo-3-propan-2-yloxypropyl]phenoxy]propyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propoxy]phenyl]propanoate is sourced from PubChem (CID 87538594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).