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

C25H23ClN2O5 — CID 108931068

IUPAC[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-19-14-11-18(12-15-19)24(30)28-22-10-6-5-9-21(22)27-23(29)16-13-17-7-3-4-8-20(17)26/h3-12,14-15H,2,13,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyAVHBOIIRZCOHKE-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.70
Rot. Bonds8

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

[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931068) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931068
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-19-14-11-18(12-15-19)24(30)28-22-10-6-5-9-21(22)27-23(29)16-13-17-7-3-4-8-20(17)26/h3-12,14-15H,2,13,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyAVHBOIIRZCOHKE-UHFFFAOYSA-N
XLogP5.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.70
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-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930688
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931397
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
CID 108931072
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931068) is [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2ccccc2Cl)cc1.
What is the InChIKey of [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is AVHBOIIRZCOHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-19-14-11-18(12-15-19)24(30)28-22-10-6-5-9-21(22)27-23(29)16-13-17-7-3-4-8-20(17)26/h3-12,14-15H,2,13,16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 466.92 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).