ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate

C26H25FN2O4 — CID 68867018

IUPACethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2F)cc1
InChIInChI=1S/C26H25FN2O4/c1-2-33-26(31)19-5-3-18(4-6-19)23-17-20(7-12-24(23)27)25(30)28-21-8-10-22(11-9-21)29-13-15-32-16-14-29/h3-12,17H,2,13-16H2,1H3,(H,28,30)
InChIKeyJLKLYSXVSXOGDB-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.76
Rot. Bonds6

About ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate

ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate (PubChem CID 68867018) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate
PubChem CID68867018
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Nameethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2F)cc1
InChIInChI=1S/C26H25FN2O4/c1-2-33-26(31)19-5-3-18(4-6-19)23-17-20(7-12-24(23)27)25(30)28-21-8-10-22(11-9-21)29-13-15-32-16-14-29/h3-12,17H,2,13-16H2,1H3,(H,28,30)
InChIKeyJLKLYSXVSXOGDB-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate (CID 68867018) is ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2F)cc1.
What is the InChIKey of ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate?
The InChIKey is JLKLYSXVSXOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-2-33-26(31)19-5-3-18(4-6-19)23-17-20(7-12-24(23)27)25(30)28-21-8-10-22(11-9-21)29-13-15-32-16-14-29/h3-12,17H,2,13-16H2,1H3,(H,28,30).
What are the key properties of ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate?
ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate has a molecular weight of 448.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-5-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 68867018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).