ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate

C26H26N2O6 — CID 108931650

IUPACethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C26H26N2O6/c1-2-32-26(31)34-22-14-12-19(13-15-22)25(30)27-18-20-8-6-7-11-23(20)28-24(29)16-17-33-21-9-4-3-5-10-21/h3-15H,2,16-18H2,1H3,(H,27,30)(H,28,29)
InChIKeyNCHBNNXAUPNJTN-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.56
Rot. Bonds10

About ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108931650) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108931650
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Nameethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)CCOc2ccccc2)cc1
InChIInChI=1S/C26H26N2O6/c1-2-32-26(31)34-22-14-12-19(13-15-22)25(30)27-18-20-8-6-7-11-23(20)28-24(29)16-17-33-21-9-4-3-5-10-21/h3-15H,2,16-18H2,1H3,(H,27,30)(H,28,29)
InChIKeyNCHBNNXAUPNJTN-UHFFFAOYSA-N
XLogP4.56
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.56
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-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664
[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-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate (CID 108931650) is ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)CCOc2ccccc2)cc1.
What is the InChIKey of ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is NCHBNNXAUPNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-2-32-26(31)34-22-14-12-19(13-15-22)25(30)27-18-20-8-6-7-11-23(20)28-24(29)16-17-33-21-9-4-3-5-10-21/h3-15H,2,16-18H2,1H3,(H,27,30)(H,28,29).
What are the key properties of ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 462.50 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).