2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide

C32H28N2O4 — CID 2832522

About 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide

2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide (PubChem CID 2832522) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
• PubChem CID: 2832522
• Molecular Formula: C32H28N2O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cccc(C(=O)C=Cc2ccc(C=CC(=O)c3cccc(NC(=O)C(=C)C)c3)cc2)c1
• InChI: InChI=1S/C32H28N2O4/c1-21(2)31(37)33-27-9-5-7-25(19-27)29(35)17-15-23-11-13-24(14-12-23)16-18-30(36)26-8-6-10-28(20-26)34-32(38)22(3)4/h5-20H,1,3H2,2,4H3,(H,33,37)(H,34,38)
• InChIKey: FZOIKURNVXKGTK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide (CID 2832522) is 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(C(=O)C=Cc2ccc(C=CC(=O)c3cccc(NC(=O)C(=C)C)c3)cc2)c1.

What is the InChIKey of 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?

The InChIKey is FZOIKURNVXKGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-21(2)31(37)33-27-9-5-7-25(19-27)29(35)17-15-23-11-13-24(14-12-23)16-18-30(36)26-8-6-10-28(20-26)34-32(38)22(3)4/h5-20H,1,3H2,2,4H3,(H,33,37)(H,34,38).

What are the key properties of 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide?

2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide has a molecular weight of 504.59 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 2832522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).