5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane

C37H56BrCl2IN2O8Zn — CID 159576381

IUPAC5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane
SMILESC.CC(C)(C)OC(=O)N1CC[CH-]CC1.COc1cc(Br)cc(OC)c1Cl.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Cl.[Zn+]I
InChIInChI=1S/C18H26ClNO4.C10H18NO2.C8H8BrClO2.CH4.HI.Zn/c1-18(2,3)24-17(21)20-8-6-12(7-9-20)13-10-14(22-4)16(19)15(11-13)23-5;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-11-6-3-5(9)4-7(12-2)8(6)10;;;/h10-12H,6-9H2,1-5H3;4H,5-8H2,1-3H3;3-4H,1-2H3;1H4;1H;/q;-1;;;;+2/p-1
InChIKeyMILMPVPAZSTPOP-UHFFFAOYSA-M
MW999.96 g/mol
LogP11.33
Rot. Bonds5

About 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane

5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane (PubChem CID 159576381) has the molecular formula C37H56BrCl2IN2O8Zn and a molecular weight of 999.96 g/mol. Its IUPAC name is 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane.

Molecular Properties

Compound Name5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane
PubChem CID159576381
Molecular FormulaC37H56BrCl2IN2O8Zn
Molecular Weight999.96 g/mol
Exact Mass996.09
IUPAC Name5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane
SMILESC.CC(C)(C)OC(=O)N1CC[CH-]CC1.COc1cc(Br)cc(OC)c1Cl.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Cl.[Zn+]I
InChIInChI=1S/C18H26ClNO4.C10H18NO2.C8H8BrClO2.CH4.HI.Zn/c1-18(2,3)24-17(21)20-8-6-12(7-9-20)13-10-14(22-4)16(19)15(11-13)23-5;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-11-6-3-5(9)4-7(12-2)8(6)10;;;/h10-12H,6-9H2,1-5H3;4H,5-8H2,1-3H3;3-4H,1-2H3;1H4;1H;/q;-1;;;;+2/p-1
InChIKeyMILMPVPAZSTPOP-UHFFFAOYSA-M
XLogP11.33
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.96
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 163967221
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane?
The IUPAC name of 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane (CID 159576381) is 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane.
What is the SMILES notation for 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane?
The canonical SMILES for 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane is C.CC(C)(C)OC(=O)N1CC[CH-]CC1.COc1cc(Br)cc(OC)c1Cl.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Cl.[Zn+]I.
What is the InChIKey of 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane?
The InChIKey is MILMPVPAZSTPOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26ClNO4.C10H18NO2.C8H8BrClO2.CH4.HI.Zn/c1-18(2,3)24-17(21)20-8-6-12(7-9-20)13-10-14(22-4)16(19)15(11-13)23-5;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-11-6-3-5(9)4-7(12-2)8(6)10;;;/h10-12H,6-9H2,1-5H3;4H,5-8H2,1-3H3;3-4H,1-2H3;1H4;1H;/q;-1;;;;+2/p-1.
What are the key properties of 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane?
5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane has a molecular weight of 999.96 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-1,3-dimethoxybenzene;tert-butyl 4-(4-chloro-3,5-dimethoxyphenyl)piperidine-1-carboxylate;tert-butyl piperidin-4-ide-1-carboxylate;iodozinc(1+);methane is sourced from PubChem (CID 159576381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).