lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene

C36H45Br2LiO5 — CID 162191165

IUPAClithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2ccc(Br)cc2O1.COc1ccc2c(c1)OC(C)(C)CC2.O=C1CCc2ccc(Br)cc2O1.[CH2-]CCC.[Li+]
InChIInChI=1S/C12H16O2.C11H13BrO.C9H7BrO2.C4H9.Li/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12;1-11(2)6-5-8-3-4-9(12)7-10(8)13-11;10-7-3-1-6-2-4-9(11)12-8(6)5-7;1-3-4-2;/h4-5,8H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;1,3,5H,2,4H2;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyGDIJRCDXMKMNCM-UHFFFAOYSA-N
MW724.50 g/mol
LogP7.28
Rot. Bonds2

About lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene

lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene (PubChem CID 162191165) has the molecular formula C36H45Br2LiO5 and a molecular weight of 724.50 g/mol. Its IUPAC name is lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene.

Molecular Properties

Compound Namelithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene
PubChem CID162191165
Molecular FormulaC36H45Br2LiO5
Molecular Weight724.50 g/mol
Exact Mass722.18
IUPAC Namelithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CCc2ccc(Br)cc2O1.COc1ccc2c(c1)OC(C)(C)CC2.O=C1CCc2ccc(Br)cc2O1.[CH2-]CCC.[Li+]
InChIInChI=1S/C12H16O2.C11H13BrO.C9H7BrO2.C4H9.Li/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12;1-11(2)6-5-8-3-4-9(12)7-10(8)13-11;10-7-3-1-6-2-4-9(11)12-8(6)5-7;1-3-4-2;/h4-5,8H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;1,3,5H,2,4H2;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyGDIJRCDXMKMNCM-UHFFFAOYSA-N
XLogP7.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.50
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene?
The IUPAC name of lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene (CID 162191165) is lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene.
What is the SMILES notation for lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene?
The canonical SMILES for lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene is CC1(C)CCc2ccc(Br)cc2O1.COc1ccc2c(c1)OC(C)(C)CC2.O=C1CCc2ccc(Br)cc2O1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene?
The InChIKey is GDIJRCDXMKMNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H13BrO.C9H7BrO2.C4H9.Li/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12;1-11(2)6-5-8-3-4-9(12)7-10(8)13-11;10-7-3-1-6-2-4-9(11)12-8(6)5-7;1-3-4-2;/h4-5,8H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;1,3,5H,2,4H2;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene?
lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene has a molecular weight of 724.50 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;7-bromo-3,4-dihydrochromen-2-one;7-bromo-2,2-dimethyl-3,4-dihydrochromene;butane;7-methoxy-2,2-dimethyl-3,4-dihydrochromene is sourced from PubChem (CID 162191165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).