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

C22H25FN2O5 — CID 108932397

IUPACethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCc2cccc(F)c2)cc1
InChIInChI=1S/C22H25FN2O5/c1-2-29-22(28)30-19-10-8-17(9-11-19)21(27)25-14-4-13-24-20(26)12-7-16-5-3-6-18(23)15-16/h3,5-6,8-11,15H,2,4,7,12-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyXOWDXWZXMINJJR-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.23
Rot. Bonds10

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

ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932397) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932397
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Nameethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCc2cccc(F)c2)cc1
InChIInChI=1S/C22H25FN2O5/c1-2-29-22(28)30-19-10-8-17(9-11-19)21(27)25-14-4-13-24-20(26)12-7-16-5-3-6-18(23)15-16/h3,5-6,8-11,15H,2,4,7,12-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyXOWDXWZXMINJJR-UHFFFAOYSA-N
XLogP3.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932396
ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
CID 108931072
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930460
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate
CID 108929853
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate (CID 108932397) is ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCc2cccc(F)c2)cc1.
What is the InChIKey of ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is XOWDXWZXMINJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-2-29-22(28)30-19-10-8-17(9-11-19)21(27)25-14-4-13-24-20(26)12-7-16-5-3-6-18(23)15-16/h3,5-6,8-11,15H,2,4,7,12-14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 416.45 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).