methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

C25H31BO4 — CID 123319492

IUPACmethyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C(C)C)O4)cc3)cc2)CC1
InChIInChI=1S/C25H31BO4/c1-17(2)24(5)23(3,4)29-26(30-24)21-13-9-19(10-14-21)18-7-11-20(12-8-18)25(15-16-25)22(27)28-6/h7-14,17H,15-16H2,1-6H3
InChIKeyUPEHVMQGUPIPSG-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.49
Rot. Bonds5

About methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 123319492) has the molecular formula C25H31BO4 and a molecular weight of 406.33 g/mol. Its IUPAC name is methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID123319492
Molecular FormulaC25H31BO4
Molecular Weight406.33 g/mol
Exact Mass406.23
IUPAC Namemethyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C(C)C)O4)cc3)cc2)CC1
InChIInChI=1S/C25H31BO4/c1-17(2)24(5)23(3,4)29-26(30-24)21-13-9-19(10-14-21)18-7-11-20(12-8-18)25(15-16-25)22(27)28-6/h7-14,17H,15-16H2,1-6H3
InChIKeyUPEHVMQGUPIPSG-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 123319492) is methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C(C)C)O4)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is UPEHVMQGUPIPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BO4/c1-17(2)24(5)23(3,4)29-26(30-24)21-13-9-19(10-14-21)18-7-11-20(12-8-18)25(15-16-25)22(27)28-6/h7-14,17H,15-16H2,1-6H3.
What are the key properties of methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 406.33 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123319492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).