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

C25H23FN2O5 — CID 108931072

IUPACethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(F)c2)cc1
InChIInChI=1S/C25H23FN2O5/c1-2-32-25(31)33-20-13-11-18(12-14-20)24(30)28-22-9-4-3-8-21(22)27-23(29)15-10-17-6-5-7-19(26)16-17/h3-9,11-14,16H,2,10,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyBLYHLEUJDZHXHL-UHFFFAOYSA-N
MW450.47 g/mol
LogP5.18
Rot. Bonds8

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

ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931072) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931072
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Nameethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(F)c2)cc1
InChIInChI=1S/C25H23FN2O5/c1-2-32-25(31)33-20-13-11-18(12-14-20)24(30)28-22-9-4-3-8-21(22)27-23(29)15-10-17-6-5-7-19(26)16-17/h3-9,11-14,16H,2,10,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyBLYHLEUJDZHXHL-UHFFFAOYSA-N
XLogP5.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.18
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-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932397
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930460
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931691

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate (CID 108931072) is ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(F)c2)cc1.
What is the InChIKey of ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is BLYHLEUJDZHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-2-32-25(31)33-20-13-11-18(12-14-20)24(30)28-22-9-4-3-8-21(22)27-23(29)15-10-17-6-5-7-19(26)16-17/h3-9,11-14,16H,2,10,15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 450.47 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).