3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide

C24H18Br2N2O2 — CID 4198412

IUPAC3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1cccc(NC(=O)C=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C24H18Br2N2O2/c25-19-10-4-17(5-11-19)8-14-23(29)27-21-2-1-3-22(16-21)28-24(30)15-9-18-6-12-20(26)13-7-18/h1-16H,(H,27,29)(H,28,30)
InChIKeyTVIVPTYRJGQMQL-UHFFFAOYSA-N
MW526.23 g/mol
LogP6.52
Rot. Bonds6

About 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide

3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide (PubChem CID 4198412) has the molecular formula C24H18Br2N2O2 and a molecular weight of 526.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
PubChem CID4198412
Molecular FormulaC24H18Br2N2O2
Molecular Weight526.23 g/mol
Exact Mass523.97
IUPAC Name3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1cccc(NC(=O)C=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C24H18Br2N2O2/c25-19-10-4-17(5-11-19)8-14-23(29)27-21-2-1-3-22(16-21)28-24(30)15-9-18-6-12-20(26)13-7-18/h1-16H,(H,27,29)(H,28,30)
InChIKeyTVIVPTYRJGQMQL-UHFFFAOYSA-N
XLogP6.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.23
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 24676268
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927951
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide (CID 4198412) is 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)Nc1cccc(NC(=O)C=Cc2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide?
The InChIKey is TVIVPTYRJGQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2O2/c25-19-10-4-17(5-11-19)8-14-23(29)27-21-2-1-3-22(16-21)28-24(30)15-9-18-6-12-20(26)13-7-18/h1-16H,(H,27,29)(H,28,30).
What are the key properties of 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide?
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide has a molecular weight of 526.23 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 4198412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).