ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate

C22H24N2O6 — CID 108932100

IUPACethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCC(C)=O)c2)cc1
InChIInChI=1S/C22H24N2O6/c1-3-29-22(28)30-19-10-8-17(9-11-19)21(27)24-18-6-4-5-16(13-18)14-23-20(26)12-7-15(2)25/h4-6,8-11,13H,3,7,12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDBMHPQUESXUDPL-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.46
Rot. Bonds9

About ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108932100) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108932100
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCC(C)=O)c2)cc1
InChIInChI=1S/C22H24N2O6/c1-3-29-22(28)30-19-10-8-17(9-11-19)21(27)24-18-6-4-5-16(13-18)14-23-20(26)12-7-15(2)25/h4-6,8-11,13H,3,7,12,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDBMHPQUESXUDPL-UHFFFAOYSA-N
XLogP3.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.46
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-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931994
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931998
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
ethyl [4-[[3-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932014
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
[4-[[3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931976

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108932100) is ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCC(C)=O)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is DBMHPQUESXUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-29-22(28)30-19-10-8-17(9-11-19)21(27)24-18-6-4-5-16(13-18)14-23-20(26)12-7-15(2)25/h4-6,8-11,13H,3,7,12,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 412.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).