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

C26H25ClN2O6 — CID 108931608

IUPAC[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)C(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25ClN2O6/c1-3-33-26(32)35-22-12-8-18(9-13-22)25(31)28-16-19-6-4-5-7-23(19)29-24(30)17(2)34-21-14-10-20(27)11-15-21/h4-15,17H,3,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyQYAMTEUAROVUPL-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.21
Rot. Bonds9

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

[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931608) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931608
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)C(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25ClN2O6/c1-3-33-26(32)35-22-12-8-18(9-13-22)25(31)28-16-19-6-4-5-7-23(19)29-24(30)17(2)34-21-14-10-20(27)11-15-21/h4-15,17H,3,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyQYAMTEUAROVUPL-UHFFFAOYSA-N
XLogP5.21
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[2-(4-chlorophenoxy)propanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929802
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931734
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931697
ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931608) is [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)C(C)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is QYAMTEUAROVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-3-33-26(32)35-22-12-8-18(9-13-22)25(31)28-16-19-6-4-5-7-23(19)29-24(30)17(2)34-21-14-10-20(27)11-15-21/h4-15,17H,3,16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 496.95 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).