1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate

C36H51BrI2O6 — CID 159350342

IUPAC1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate
SMILESCC(C)CBr.CCOC(=O)C(CC(C)C)c1ccc(I)c(OCC2CC2)c1.CCOC(=O)Cc1ccc(I)c(OCC2CC2)c1
InChIInChI=1S/C18H25IO3.C14H17IO3.C4H9Br/c1-4-21-18(20)15(9-12(2)3)14-7-8-16(19)17(10-14)22-11-13-5-6-13;1-2-17-14(16)8-11-5-6-12(15)13(7-11)18-9-10-3-4-10;1-4(2)3-5/h7-8,10,12-13,15H,4-6,9,11H2,1-3H3;5-7,10H,2-4,8-9H2,1H3;4H,3H2,1-2H3
InChIKeyLHGALMLRGGCJPZ-UHFFFAOYSA-N
MW913.51 g/mol
LogP10.00
Rot. Bonds15

About 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate

1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate (PubChem CID 159350342) has the molecular formula C36H51BrI2O6 and a molecular weight of 913.51 g/mol. Its IUPAC name is 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate.

Molecular Properties

Compound Name1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate
PubChem CID159350342
Molecular FormulaC36H51BrI2O6
Molecular Weight913.51 g/mol
Exact Mass912.10
IUPAC Name1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate
SMILESCC(C)CBr.CCOC(=O)C(CC(C)C)c1ccc(I)c(OCC2CC2)c1.CCOC(=O)Cc1ccc(I)c(OCC2CC2)c1
InChIInChI=1S/C18H25IO3.C14H17IO3.C4H9Br/c1-4-21-18(20)15(9-12(2)3)14-7-8-16(19)17(10-14)22-11-13-5-6-13;1-2-17-14(16)8-11-5-6-12(15)13(7-11)18-9-10-3-4-10;1-4(2)3-5/h7-8,10,12-13,15H,4-6,9,11H2,1-3H3;5-7,10H,2-4,8-9H2,1H3;4H,3H2,1-2H3
InChIKeyLHGALMLRGGCJPZ-UHFFFAOYSA-N
XLogP10.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.51
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate?
The IUPAC name of 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate (CID 159350342) is 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate.
What is the SMILES notation for 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate?
The canonical SMILES for 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate is CC(C)CBr.CCOC(=O)C(CC(C)C)c1ccc(I)c(OCC2CC2)c1.CCOC(=O)Cc1ccc(I)c(OCC2CC2)c1.
What is the InChIKey of 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate?
The InChIKey is LHGALMLRGGCJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IO3.C14H17IO3.C4H9Br/c1-4-21-18(20)15(9-12(2)3)14-7-8-16(19)17(10-14)22-11-13-5-6-13;1-2-17-14(16)8-11-5-6-12(15)13(7-11)18-9-10-3-4-10;1-4(2)3-5/h7-8,10,12-13,15H,4-6,9,11H2,1-3H3;5-7,10H,2-4,8-9H2,1H3;4H,3H2,1-2H3.
What are the key properties of 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate?
1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate has a molecular weight of 913.51 g/mol, XLogP of 10.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylpropane;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]acetate;ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate is sourced from PubChem (CID 159350342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).