ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate

C28H28N2O6 — CID 108931955

IUPACethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H28N2O6/c1-3-35-28(34)36-24-13-11-22(12-14-24)27(33)29-18-20-5-4-6-23(17-20)30-26(32)16-15-25(31)21-9-7-19(2)8-10-21/h4-14,17H,3,15-16,18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyMMPAKLZZQXBYHJ-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.06
Rot. Bonds10

About ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108931955) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108931955
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Nameethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H28N2O6/c1-3-35-28(34)36-24-13-11-22(12-14-24)27(33)29-18-20-5-4-6-23(17-20)30-26(32)16-15-25(31)21-9-7-19(2)8-10-21/h4-14,17H,3,15-16,18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyMMPAKLZZQXBYHJ-UHFFFAOYSA-N
XLogP5.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.06
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-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931957
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931994
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932067
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate (CID 108931955) is ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCC(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is MMPAKLZZQXBYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-3-35-28(34)36-24-13-11-22(12-14-24)27(33)29-18-20-5-4-6-23(17-20)30-26(32)16-15-25(31)21-9-7-19(2)8-10-21/h4-14,17H,3,15-16,18H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 488.54 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).