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

C26H25FN2O5 — CID 108931413

IUPACethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H25FN2O5/c1-2-33-26(32)34-23-14-8-20(9-15-23)25(31)28-17-19-5-12-22(13-6-19)29-24(30)16-7-18-3-10-21(27)11-4-18/h3-6,8-15H,2,7,16-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyADCNHLOXBQZUTG-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.86
Rot. Bonds9

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

ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108931413) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108931413
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Nameethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H25FN2O5/c1-2-33-26(32)34-23-14-8-20(9-15-23)25(31)28-17-19-5-12-22(13-6-19)29-24(30)16-7-18-3-10-21(27)11-4-18/h3-6,8-15H,2,7,16-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyADCNHLOXBQZUTG-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

[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931397
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
N-(4-ethoxyphenyl)-4-[3-(4-fluorophenyl)propanoylamino]benzamide
CID 18279791
ethyl N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 26692275
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931312
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
[4-[[4-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931479
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931153

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate (CID 108931413) is ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is ADCNHLOXBQZUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-2-33-26(32)34-23-14-8-20(9-15-23)25(31)28-17-19-5-12-22(13-6-19)29-24(30)16-7-18-3-10-21(27)11-4-18/h3-6,8-15H,2,7,16-17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[4-[3-(4-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-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).