methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate

C34H35BrINO6 — CID 69279065

IUPACmethyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cc(C)cc(C(C)(C)C)c2)cc(-c2cccnc2)c1OC.COC(=O)c1cc(I)cc(Br)c1OC
InChIInChI=1S/C25H27NO3.C9H8BrIO3/c1-16-10-18(12-20(11-16)25(2,3)4)19-13-21(17-8-7-9-26-15-17)23(28-5)22(14-19)24(27)29-6;1-13-8-6(9(12)14-2)3-5(11)4-7(8)10/h7-15H,1-6H3;3-4H,1-2H3
InChIKeyBZCXYBIOKLTGJW-UHFFFAOYSA-N
MW760.46 g/mol
LogP8.67
Rot. Bonds6

About methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate

methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate (PubChem CID 69279065) has the molecular formula C34H35BrINO6 and a molecular weight of 760.46 g/mol. Its IUPAC name is methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate
PubChem CID69279065
Molecular FormulaC34H35BrINO6
Molecular Weight760.46 g/mol
Exact Mass759.07
IUPAC Namemethyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cc(C)cc(C(C)(C)C)c2)cc(-c2cccnc2)c1OC.COC(=O)c1cc(I)cc(Br)c1OC
InChIInChI=1S/C25H27NO3.C9H8BrIO3/c1-16-10-18(12-20(11-16)25(2,3)4)19-13-21(17-8-7-9-26-15-17)23(28-5)22(14-19)24(27)29-6;1-13-8-6(9(12)14-2)3-5(11)4-7(8)10/h7-15H,1-6H3;3-4H,1-2H3
InChIKeyBZCXYBIOKLTGJW-UHFFFAOYSA-N
XLogP8.67
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.46
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate?
The IUPAC name of methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate (CID 69279065) is methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate is COC(=O)c1cc(-c2cc(C)cc(C(C)(C)C)c2)cc(-c2cccnc2)c1OC.COC(=O)c1cc(I)cc(Br)c1OC.
What is the InChIKey of methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate?
The InChIKey is BZCXYBIOKLTGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3.C9H8BrIO3/c1-16-10-18(12-20(11-16)25(2,3)4)19-13-21(17-8-7-9-26-15-17)23(28-5)22(14-19)24(27)29-6;1-13-8-6(9(12)14-2)3-5(11)4-7(8)10/h7-15H,1-6H3;3-4H,1-2H3.
What are the key properties of methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate?
methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate has a molecular weight of 760.46 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-iodo-2-methoxybenzoate;methyl 5-(3-tert-butyl-5-methylphenyl)-2-methoxy-3-pyridin-3-ylbenzoate is sourced from PubChem (CID 69279065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).