N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C32H26N2O2 — CID 2858390

About N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2858390) has the molecular formula C32H26N2O2 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 2858390
• Molecular Formula: C32H26N2O2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.20
• IUPAC Name: N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(NC(=O)C(=Cc2c3ccccc3cc3ccccc23)NC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H26N2O2/c1-21-11-15-23(16-12-21)31(35)34-30(32(36)33-26-17-13-22(2)14-18-26)20-29-27-9-5-3-7-24(27)19-25-8-4-6-10-28(25)29/h3-20H,1-2H3,(H,33,36)(H,34,35)
• InChIKey: HZKOOYJTKOWKGY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2858390) is N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(NC(=O)C(=Cc2c3ccccc3cc3ccccc23)NC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is HZKOOYJTKOWKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O2/c1-21-11-15-23(16-12-21)31(35)34-30(32(36)33-26-17-13-22(2)14-18-26)20-29-27-9-5-3-7-24(27)19-25-8-4-6-10-28(25)29/h3-20H,1-2H3,(H,33,36)(H,34,35).

What are the key properties of N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-anthracen-9-yl-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2858390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).