carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C52H58BCl2N2O11- — CID 159362068

IUPACcarbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.COC(=O)OCc1ccc(OC)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.[CH3-]
InChIInChI=1S/C21H18ClNO3.C16H15ClO4.C13H18BNO4.CH4.CH3/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-19-15-7-6-11(10-21-16(18)20-2)8-14(15)12-4-3-5-13(17)9-12;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;;/h3-9,11-13H,10H2,1-2H3;3-9H,10H2,1-2H3;6-8H,1-5H3;1H4;1H3/q;;;;-1
InChIKeyLIQWFLYPJCTFRC-UHFFFAOYSA-N
MW968.76 g/mol
LogP11.34
Rot. Bonds11

About carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 159362068) has the molecular formula C52H58BCl2N2O11- and a molecular weight of 968.76 g/mol. Its IUPAC name is carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID159362068
Molecular FormulaC52H58BCl2N2O11-
Molecular Weight968.76 g/mol
Exact Mass967.35
IUPAC Namecarbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.COC(=O)OCc1ccc(OC)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.[CH3-]
InChIInChI=1S/C21H18ClNO3.C16H15ClO4.C13H18BNO4.CH4.CH3/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-19-15-7-6-11(10-21-16(18)20-2)8-14(15)12-4-3-5-13(17)9-12;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;;/h3-9,11-13H,10H2,1-2H3;3-9H,10H2,1-2H3;6-8H,1-5H3;1H4;1H3/q;;;;-1
InChIKeyLIQWFLYPJCTFRC-UHFFFAOYSA-N
XLogP11.34
TPSA150.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.76
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 159362068) is carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is C.COC(=O)OCc1ccc(OC)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.[CH3-].
What is the InChIKey of carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is LIQWFLYPJCTFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3.C16H15ClO4.C13H18BNO4.CH4.CH3/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-19-15-7-6-11(10-21-16(18)20-2)8-14(15)12-4-3-5-13(17)9-12;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;;/h3-9,11-13H,10H2,1-2H3;3-9H,10H2,1-2H3;6-8H,1-5H3;1H4;1H3/q;;;;-1.
What are the key properties of carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 968.76 g/mol, XLogP of 11.34, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[3-(3-chlorophenyl)-4-methoxyphenyl]methyl methyl carbonate;methane;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 159362068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).