methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C31H31BCl2O4 — CID 176849474

About methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 176849474) has the molecular formula C31H31BCl2O4 and a molecular weight of 549.30 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• PubChem CID: 176849474
• Molecular Formula: C31H31BCl2O4
• Molecular Weight: 549.30 g/mol
• Exact Mass: 548.17
• IUPAC Name: methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C31H31BCl2O4/c1-30(2)31(3,4)38-32(37-30)22-12-9-19(10-13-22)28-24-15-11-21(29(35)36-5)17-20(24)7-6-8-26(28)25-16-14-23(33)18-27(25)34/h9-18H,6-8H2,1-5H3
• InChIKey: OZWNASHCMLGIAM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.30
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 176849474) is methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

The InChIKey is OZWNASHCMLGIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BCl2O4/c1-30(2)31(3,4)38-32(37-30)22-12-9-19(10-13-22)28-24-15-11-21(29(35)36-5)17-20(24)7-6-8-26(28)25-16-14-23(33)18-27(25)34/h9-18H,6-8H2,1-5H3.

What are the key properties of methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?

methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 549.30 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 176849474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).