ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate

C26H25FN2O5 — CID 108932149

IUPACethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCc3ccccc3F)c2)cc1
InChIInChI=1S/C26H25FN2O5/c1-2-33-26(32)34-22-13-10-20(11-14-22)25(31)28-17-18-6-5-8-21(16-18)29-24(30)15-12-19-7-3-4-9-23(19)27/h3-11,13-14,16H,2,12,15,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyZEQUWKCWFMSTPC-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.86
Rot. Bonds9

About ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108932149) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108932149
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Nameethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCc3ccccc3F)c2)cc1
InChIInChI=1S/C26H25FN2O5/c1-2-33-26(32)34-22-13-10-20(11-14-22)25(31)28-17-18-6-5-8-21(16-18)29-24(30)15-12-19-7-3-4-9-23(19)27/h3-11,13-14,16H,2,12,15,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyZEQUWKCWFMSTPC-UHFFFAOYSA-N
XLogP4.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931957
[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932067
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931397
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931413
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate (CID 108932149) is ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCc3ccccc3F)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is ZEQUWKCWFMSTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-2-33-26(32)34-22-13-10-20(11-14-22)25(31)28-17-18-6-5-8-21(16-18)29-24(30)15-12-19-7-3-4-9-23(19)27/h3-11,13-14,16H,2,12,15,17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 464.49 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).