ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate

C21H22N2O6 — CID 108931042

IUPACethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCC(C)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-3-28-21(27)29-16-11-9-15(10-12-16)20(26)23-18-7-5-4-6-17(18)22-19(25)13-8-14(2)24/h4-7,9-12H,3,8,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyBMPCBWHSYCSQMT-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.78
Rot. Bonds8

About ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931042) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931042
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCC(C)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-3-28-21(27)29-16-11-9-15(10-12-16)20(26)23-18-7-5-4-6-17(18)22-19(25)13-8-14(2)24/h4-7,9-12H,3,8,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyBMPCBWHSYCSQMT-UHFFFAOYSA-N
XLogP3.78
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.78
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

[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
CID 108931072
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931107
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931010
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate (CID 108931042) is ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCC(C)=O)cc1.
What is the InChIKey of ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is BMPCBWHSYCSQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-28-21(27)29-16-11-9-15(10-12-16)20(26)23-18-7-5-4-6-17(18)22-19(25)13-8-14(2)24/h4-7,9-12H,3,8,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 398.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).