[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

C24H21BrN2O5 — CID 108931153

IUPAC[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)c3ccccc3Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O5/c1-2-31-24(30)32-19-13-9-17(10-14-19)22(28)26-15-16-7-11-18(12-8-16)27-23(29)20-5-3-4-6-21(20)25/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyLLXDOMPNXYFVPA-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.17
Rot. Bonds7

About [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931153) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931153
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)c3ccccc3Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O5/c1-2-31-24(30)32-19-13-9-17(10-14-19)22(28)26-15-16-7-11-18(12-8-16)27-23(29)20-5-3-4-6-21(20)25/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyLLXDOMPNXYFVPA-UHFFFAOYSA-N
XLogP5.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
[4-[[4-[(2,2-diphenylacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931139
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
ethyl [4-[[4-[(2-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930579
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
[4-[[4-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931479
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931397
[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931443
[4-[[4-[(3H-benzimidazole-5-carbonylamino)methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931266

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931153) is [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)c3ccccc3Br)cc2)cc1.
What is the InChIKey of [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is LLXDOMPNXYFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-2-31-24(30)32-19-13-9-17(10-14-19)22(28)26-15-16-7-11-18(12-8-16)27-23(29)20-5-3-4-6-21(20)25/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 497.35 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).