[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate

C21H14Br2N2O4 — CID 1218977

IUPAC[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
SMILESO=C(NNC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H14Br2N2O4/c22-16-5-1-3-14(11-16)20(27)25-24-19(26)13-7-9-18(10-8-13)29-21(28)15-4-2-6-17(23)12-15/h1-12H,(H,24,26)(H,25,27)
InChIKeyVAXOVHAOFQUTKK-UHFFFAOYSA-N
MW518.16 g/mol
LogP4.51
Rot. Bonds4

About [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate

[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate (PubChem CID 1218977) has the molecular formula C21H14Br2N2O4 and a molecular weight of 518.16 g/mol. Its IUPAC name is [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
PubChem CID1218977
Molecular FormulaC21H14Br2N2O4
Molecular Weight518.16 g/mol
Exact Mass515.93
IUPAC Name[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
SMILESO=C(NNC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H14Br2N2O4/c22-16-5-1-3-14(11-16)20(27)25-24-19(26)13-7-9-18(10-8-13)29-21(28)15-4-2-6-17(23)12-15/h1-12H,(H,24,26)(H,25,27)
InChIKeyVAXOVHAOFQUTKK-UHFFFAOYSA-N
XLogP4.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.16
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
3-bromo-N'-(4-pyridin-3-yloxybenzoyl)benzohydrazide
CID 58858303
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]benzohydrazide
CID 54790918
N-benzoyl-3-bromobenzamide
CID 118577200
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
N'-(4-bromobenzoyl)-3-(difluoromethoxy)benzohydrazide
CID 7945561

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate (CID 1218977) is [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate is O=C(NNC(=O)c1cccc(Br)c1)c1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate?
The InChIKey is VAXOVHAOFQUTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O4/c22-16-5-1-3-14(11-16)20(27)25-24-19(26)13-7-9-18(10-8-13)29-21(28)15-4-2-6-17(23)12-15/h1-12H,(H,24,26)(H,25,27).
What are the key properties of [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate?
[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate has a molecular weight of 518.16 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 1218977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).