[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate

C23H26BrClN2O6 — CID 108932313

IUPAC[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCCOc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C23H26BrClN2O6/c1-2-31-23(30)33-18-9-6-16(7-10-18)22(29)27-13-4-12-26-21(28)5-3-14-32-20-11-8-17(24)15-19(20)25/h6-11,15H,2-5,12-14H2,1H3,(H,26,28)(H,27,29)
InChIKeyQKPOVKUUZQPDTF-UHFFFAOYSA-N
MW541.83 g/mol
LogP4.73
Rot. Bonds12

About [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate

[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108932313) has the molecular formula C23H26BrClN2O6 and a molecular weight of 541.83 g/mol. Its IUPAC name is [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108932313
Molecular FormulaC23H26BrClN2O6
Molecular Weight541.83 g/mol
Exact Mass540.07
IUPAC Name[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCCOc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C23H26BrClN2O6/c1-2-31-23(30)33-18-9-6-16(7-10-18)22(29)27-13-4-12-26-21(28)5-3-14-32-20-11-8-17(24)15-19(20)25/h6-11,15H,2-5,12-14H2,1H3,(H,26,28)(H,27,29)
InChIKeyQKPOVKUUZQPDTF-UHFFFAOYSA-N
XLogP4.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.83
LogP ≤ 54.73
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-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926620
[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932343
[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929824
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
CID 108572953
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-4-methoxybenzamide
CID 55878941
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
CID 108537312
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625
[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537528

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate (CID 108932313) is [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCCOc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is QKPOVKUUZQPDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN2O6/c1-2-31-23(30)33-18-9-6-16(7-10-18)22(29)27-13-4-12-26-21(28)5-3-14-32-20-11-8-17(24)15-19(20)25/h6-11,15H,2-5,12-14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate?
[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 541.83 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108932313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).