[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

C22H19BrN2O6 — CID 108931945

IUPAC[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc(Br)o3)c2)cc1
InChIInChI=1S/C22H19BrN2O6/c1-2-29-22(28)30-17-8-6-15(7-9-17)20(26)24-13-14-4-3-5-16(12-14)25-21(27)18-10-11-19(23)31-18/h3-12H,2,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyPTBPXRNWDYTFAV-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.76
Rot. Bonds7

About [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931945) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931945
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Name[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc(Br)o3)c2)cc1
InChIInChI=1S/C22H19BrN2O6/c1-2-29-22(28)30-17-8-6-15(7-9-17)20(26)24-13-14-4-3-5-16(12-14)25-21(27)18-10-11-19(23)31-18/h3-12H,2,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyPTBPXRNWDYTFAV-UHFFFAOYSA-N
XLogP4.76
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.76
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-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
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-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932233
ethyl [4-[[3-[(pyridine-3-carbonylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108926226
[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537549
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931945) is [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc(Br)o3)c2)cc1.
What is the InChIKey of [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is PTBPXRNWDYTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c1-2-29-22(28)30-17-8-6-15(7-9-17)20(26)24-13-14-4-3-5-16(12-14)25-21(27)18-10-11-19(23)31-18/h3-12H,2,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 487.31 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).