ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate

C33H31F2NO5 — CID 90904704

IUPACethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate
SMILESC=C(NOCCOc1ccc(CC(Oc2ccc(F)cc2)C(=O)OCC)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C33H31F2NO5/c1-3-38-33(37)32(41-31-18-14-29(35)15-19-31)22-24-4-16-30(17-5-24)39-20-21-40-36-23(2)25-6-8-26(9-7-25)27-10-12-28(34)13-11-27/h4-19,32,36H,2-3,20-22H2,1H3
InChIKeyXVTFPLRGADCUSO-UHFFFAOYSA-N
MW559.61 g/mol
LogP6.76
Rot. Bonds14

About ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate

ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate (PubChem CID 90904704) has the molecular formula C33H31F2NO5 and a molecular weight of 559.61 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate
PubChem CID90904704
Molecular FormulaC33H31F2NO5
Molecular Weight559.61 g/mol
Exact Mass559.22
IUPAC Nameethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate
SMILESC=C(NOCCOc1ccc(CC(Oc2ccc(F)cc2)C(=O)OCC)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C33H31F2NO5/c1-3-38-33(37)32(41-31-18-14-29(35)15-19-31)22-24-4-16-30(17-5-24)39-20-21-40-36-23(2)25-6-8-26(9-7-25)27-10-12-28(34)13-11-27/h4-19,32,36H,2-3,20-22H2,1H3
InChIKeyXVTFPLRGADCUSO-UHFFFAOYSA-N
XLogP6.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate (CID 90904704) is ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate is C=C(NOCCOc1ccc(CC(Oc2ccc(F)cc2)C(=O)OCC)cc1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate?
The InChIKey is XVTFPLRGADCUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2NO5/c1-3-38-33(37)32(41-31-18-14-29(35)15-19-31)22-24-4-16-30(17-5-24)39-20-21-40-36-23(2)25-6-8-26(9-7-25)27-10-12-28(34)13-11-27/h4-19,32,36H,2-3,20-22H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate?
ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate has a molecular weight of 559.61 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate is sourced from PubChem (CID 90904704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).