6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]

C22H26BrNO3 — CID 25139904

IUPAC6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]
SMILESCOc1ccc(CN2CCOC3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1
InChIInChI=1S/C22H26BrNO3/c1-21(2)14-22(19-12-17(23)6-9-20(19)27-21)15-24(10-11-26-22)13-16-4-7-18(25-3)8-5-16/h4-9,12H,10-11,13-15H2,1-3H3
InChIKeyCAUAOHQATUUXHP-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.75
Rot. Bonds3

About 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]

6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] (PubChem CID 25139904) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine].

Molecular Properties

Compound Name6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]
PubChem CID25139904
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]
SMILESCOc1ccc(CN2CCOC3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1
InChIInChI=1S/C22H26BrNO3/c1-21(2)14-22(19-12-17(23)6-9-20(19)27-21)15-24(10-11-26-22)13-16-4-7-18(25-3)8-5-16/h4-9,12H,10-11,13-15H2,1-3H3
InChIKeyCAUAOHQATUUXHP-UHFFFAOYSA-N
XLogP4.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
The IUPAC name of 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] (CID 25139904) is 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine].
What is the SMILES notation for 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
The canonical SMILES for 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] is COc1ccc(CN2CCOC3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1.
What is the InChIKey of 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
The InChIKey is CAUAOHQATUUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-21(2)14-22(19-12-17(23)6-9-20(19)27-21)15-24(10-11-26-22)13-16-4-7-18(25-3)8-5-16/h4-9,12H,10-11,13-15H2,1-3H3.
What are the key properties of 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine]?
6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] has a molecular weight of 432.36 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4'-[(4-methoxyphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-morpholine] is sourced from PubChem (CID 25139904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).