[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C31H36N2O6 — CID 108931998

IUPAC[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCCOc3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C31H36N2O6/c1-5-37-30(36)39-27-15-11-23(12-16-27)29(35)33-25-9-6-8-22(20-25)21-32-28(34)10-7-19-38-26-17-13-24(14-18-26)31(2,3)4/h6,8-9,11-18,20H,5,7,10,19,21H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyMZYUDCBQAALOOE-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.25
Rot. Bonds11

About [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931998) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931998
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCCOc3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C31H36N2O6/c1-5-37-30(36)39-27-15-11-23(12-16-27)29(35)33-25-9-6-8-22(20-25)21-32-28(34)10-7-19-38-26-17-13-24(14-18-26)31(2,3)4/h6,8-9,11-18,20H,5,7,10,19,21H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyMZYUDCBQAALOOE-UHFFFAOYSA-N
XLogP6.25
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931244
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[[3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931976
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
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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931998) is [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCCOc3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is MZYUDCBQAALOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-5-37-30(36)39-27-15-11-23(12-16-27)29(35)33-25-9-6-8-22(20-25)21-32-28(34)10-7-19-38-26-17-13-24(14-18-26)31(2,3)4/h6,8-9,11-18,20H,5,7,10,19,21H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 532.64 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).