methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate

C28H34BCl2NO6 — CID 163462406

About methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (PubChem CID 163462406) has the molecular formula C28H34BCl2NO6 and a molecular weight of 562.30 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
• PubChem CID: 163462406
• Molecular Formula: C28H34BCl2NO6
• Molecular Weight: 562.30 g/mol
• Exact Mass: 561.19
• IUPAC Name: methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
• SMILES: COC(=O)C(Cc1ccc(B2CCOC(C)(C)C(C)(C)O2)c2c1CCCO2)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H34BCl2NO6/c1-27(2)28(3,4)38-29(13-15-37-27)19-12-11-17(18-8-7-14-36-24(18)19)16-22(26(34)35-5)32-25(33)23-20(30)9-6-10-21(23)31/h6,9-12,22H,7-8,13-16H2,1-5H3,(H,32,33)
• InChIKey: BPSFWYSZWILFSB-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.30
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (CID 163462406) is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

What is the SMILES notation for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The canonical SMILES for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is COC(=O)C(Cc1ccc(B2CCOC(C)(C)C(C)(C)O2)c2c1CCCO2)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The InChIKey is BPSFWYSZWILFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BCl2NO6/c1-27(2)28(3,4)38-29(13-15-37-27)19-12-11-17(18-8-7-14-36-24(18)19)16-22(26(34)35-5)32-25(33)23-20(30)9-6-10-21(23)31/h6,9-12,22H,7-8,13-16H2,1-5H3,(H,32,33).

What are the key properties of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate has a molecular weight of 562.30 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is sourced from PubChem (CID 163462406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).