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

C25H27BCl2O4 — CID 163262936

IUPACmethyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H27BCl2O4/c1-24(2)25(3,4)32-26(31-24)22-18-11-9-16(23(29)30-5)13-15(18)7-6-8-20(22)19-12-10-17(27)14-21(19)28/h9-14H,6-8H2,1-5H3
InChIKeySMZNCHPSRZIFMG-UHFFFAOYSA-N
MW473.21 g/mol
LogP6.66
Rot. Bonds3

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

methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163262936) has the molecular formula C25H27BCl2O4 and a molecular weight of 473.21 g/mol. Its IUPAC name is methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163262936
Molecular FormulaC25H27BCl2O4
Molecular Weight473.21 g/mol
Exact Mass472.14
IUPAC Namemethyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H27BCl2O4/c1-24(2)25(3,4)32-26(31-24)22-18-11-9-16(23(29)30-5)13-15(18)7-6-8-20(22)19-12-10-17(27)14-21(19)28/h9-14H,6-8H2,1-5H3
InChIKeySMZNCHPSRZIFMG-UHFFFAOYSA-N
XLogP6.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.21
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163262936) is methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is SMZNCHPSRZIFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BCl2O4/c1-24(2)25(3,4)32-26(31-24)22-18-11-9-16(23(29)30-5)13-15(18)7-6-8-20(22)19-12-10-17(27)14-21(19)28/h9-14H,6-8H2,1-5H3.
What are the key properties of methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-(2,4-dichlorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 473.21 g/mol, XLogP of 6.66, 3 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163262936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).