(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide

C25H31N3O5 — CID 172614091

About (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide

(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide (PubChem CID 172614091) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
• PubChem CID: 172614091
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
• SMILES: COCCN(C(=O)/C=C/CN(C)C)c1cccc2c1CN(C(=O)c1cc(C)c(O)cc1O)C2
• InChI: InChI=1S/C25H31N3O5/c1-17-13-19(23(30)14-22(17)29)25(32)27-15-18-7-5-8-21(20(18)16-27)28(11-12-33-4)24(31)9-6-10-26(2)3/h5-9,13-14,29-30H,10-12,15-16H2,1-4H3/b9-6+
• InChIKey: CVPZIKXBJCGEEG-RMKNXTFCSA-N
• XLogP: 2.66
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide?

The IUPAC name of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide (CID 172614091) is (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide.

What is the SMILES notation for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide?

The canonical SMILES for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide is COCCN(C(=O)/C=C/CN(C)C)c1cccc2c1CN(C(=O)c1cc(C)c(O)cc1O)C2.

What is the InChIKey of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide?

The InChIKey is CVPZIKXBJCGEEG-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-13-19(23(30)14-22(17)29)25(32)27-15-18-7-5-8-21(20(18)16-27)28(11-12-33-4)24(31)9-6-10-26(2)3/h5-9,13-14,29-30H,10-12,15-16H2,1-4H3/b9-6+.

What are the key properties of (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide?

(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide is sourced from PubChem (CID 172614091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).