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

C33H31F2NO5 — CID 87865184

IUPACethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCO/N=C(/C)c2ccc(-c3ccc(F)cc3)cc2)cc1)Oc1ccc(F)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/h4-19,32H,3,20-22H2,1-2H3/b36-23-
InChIKeyWZYLMRNYBVPEKD-GMEAVFFOSA-N
MW559.61 g/mol
LogP7.00
Rot. Bonds13

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

ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate (PubChem CID 87865184) 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-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate
PubChem CID87865184
Molecular FormulaC33H31F2NO5
Molecular Weight559.61 g/mol
Exact Mass559.22
IUPAC Nameethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCO/N=C(/C)c2ccc(-c3ccc(F)cc3)cc2)cc1)Oc1ccc(F)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/h4-19,32H,3,20-22H2,1-2H3/b36-23-
InChIKeyWZYLMRNYBVPEKD-GMEAVFFOSA-N
XLogP7.00
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate (CID 87865184) is ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCO/N=C(/C)c2ccc(-c3ccc(F)cc3)cc2)cc1)Oc1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate?
The InChIKey is WZYLMRNYBVPEKD-GMEAVFFOSA-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/h4-19,32H,3,20-22H2,1-2H3/b36-23-.
What are the key properties of ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate?
ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate has a molecular weight of 559.61 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoate is sourced from PubChem (CID 87865184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).