N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C24H20BrClN2O2 — CID 46496756

About N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 46496756) has the molecular formula C24H20BrClN2O2 and a molecular weight of 483.79 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 46496756
• Molecular Formula: C24H20BrClN2O2
• Molecular Weight: 483.79 g/mol
• Exact Mass: 482.04
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2cccc(Cl)c2C)cc1
• InChI: InChI=1S/C24H20BrClN2O2/c1-15-6-10-18(11-7-15)23(29)28-22(14-17-8-12-19(25)13-9-17)24(30)27-21-5-3-4-20(26)16(21)2/h3-14H,1-2H3,(H,27,30)(H,28,29)/b22-14-
• InChIKey: MPJXDBORYKDTHY-HMAPJEAMSA-N
• XLogP: 6.13
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 46496756) is N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2cccc(Cl)c2C)cc1.

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

The InChIKey is MPJXDBORYKDTHY-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H20BrClN2O2/c1-15-6-10-18(11-7-15)23(29)28-22(14-17-8-12-19(25)13-9-17)24(30)27-21-5-3-4-20(26)16(21)2/h3-14H,1-2H3,(H,27,30)(H,28,29)/b22-14-.

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

N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 483.79 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46496756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).