[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C25H23ClN2O6 — CID 108931639

IUPAC[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O6/c1-2-32-25(31)34-21-11-7-17(8-12-21)24(30)28-22-6-4-3-5-18(22)15-27-23(29)16-33-20-13-9-19(26)10-14-20/h3-14H,2,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyNIORUTSZOQLJFL-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.82
Rot. Bonds9

About [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931639) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931639
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Name[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O6/c1-2-32-25(31)34-21-11-7-17(8-12-21)24(30)28-22-6-4-3-5-18(22)15-27-23(29)16-33-20-13-9-19(26)10-14-20/h3-14H,2,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyNIORUTSZOQLJFL-UHFFFAOYSA-N
XLogP4.82
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[2-[[[2-(2-methoxyphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931695
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625
[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931608
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931639) is [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is NIORUTSZOQLJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-2-32-25(31)34-21-11-7-17(8-12-21)24(30)28-22-6-4-3-5-18(22)15-27-23(29)16-33-20-13-9-19(26)10-14-20/h3-14H,2,15-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 482.92 g/mol, XLogP of 4.82, 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)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).