[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate

C24H21BrN2O5 — CID 108930681

IUPAC[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)Cc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C24H21BrN2O5/c1-2-31-24(30)32-21-12-6-17(7-13-21)23(29)27-20-10-8-19(9-11-20)26-22(28)15-16-4-3-5-18(25)14-16/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyULEUMJNQEWEQJT-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.42
Rot. Bonds7

About [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930681) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930681
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)Cc3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C24H21BrN2O5/c1-2-31-24(30)32-21-12-6-17(7-13-21)23(29)27-20-10-8-19(9-11-20)26-22(28)15-16-4-3-5-18(25)14-16/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyULEUMJNQEWEQJT-UHFFFAOYSA-N
XLogP5.42
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 ≤ 55.42
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

ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[4-[(2-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930579
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930688
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108930681) is [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)Cc3cccc(Br)c3)cc2)cc1.
What is the InChIKey of [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is ULEUMJNQEWEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-2-31-24(30)32-21-12-6-17(7-13-21)23(29)27-20-10-8-19(9-11-20)26-22(28)15-16-4-3-5-18(25)14-16/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 497.35 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).