N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide

C23H17BrN2O2 — CID 155554009

IUPACN-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide
SMILESO=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O2/c24-20-9-11-21(12-10-20)26-23(28)19-7-5-18(6-8-19)22(27)4-2-1-3-17-13-15-25-16-14-17/h1-16H,(H,26,28)/b3-1+,4-2+
InChIKeyXMHSHIFRNUYRDA-ZPUQHVIOSA-N
MW433.31 g/mol
LogP5.55
Rot. Bonds6

About N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide

N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide (PubChem CID 155554009) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide
PubChem CID155554009
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC NameN-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide
SMILESO=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrN2O2/c24-20-9-11-21(12-10-20)26-23(28)19-7-5-18(6-8-19)22(27)4-2-1-3-17-13-15-25-16-14-17/h1-16H,(H,26,28)/b3-1+,4-2+
InChIKeyXMHSHIFRNUYRDA-ZPUQHVIOSA-N
XLogP5.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide (CID 155554009) is N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide is O=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide?
The InChIKey is XMHSHIFRNUYRDA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c24-20-9-11-21(12-10-20)26-23(28)19-7-5-18(6-8-19)22(27)4-2-1-3-17-13-15-25-16-14-17/h1-16H,(H,26,28)/b3-1+,4-2+.
What are the key properties of N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide?
N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide has a molecular weight of 433.31 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide is sourced from PubChem (CID 155554009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).