6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one

C22H23ClINO3 — CID 170961129

IUPAC6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one
SMILESCOc1ccc(CN2C(=O)C(Cc3c(C)cc(Cl)cc3I)OCC23CC3)cc1
InChIInChI=1S/C22H23ClINO3/c1-14-9-16(23)10-19(24)18(14)11-20-21(26)25(22(7-8-22)13-28-20)12-15-3-5-17(27-2)6-4-15/h3-6,9-10,20H,7-8,11-13H2,1-2H3
InChIKeyLVGMYRRLRRHVQM-UHFFFAOYSA-N
MW511.79 g/mol
LogP4.76
Rot. Bonds5

About 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one

6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one (PubChem CID 170961129) has the molecular formula C22H23ClINO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one.

Molecular Properties

Compound Name6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one
PubChem CID170961129
Molecular FormulaC22H23ClINO3
Molecular Weight511.79 g/mol
Exact Mass511.04
IUPAC Name6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one
SMILESCOc1ccc(CN2C(=O)C(Cc3c(C)cc(Cl)cc3I)OCC23CC3)cc1
InChIInChI=1S/C22H23ClINO3/c1-14-9-16(23)10-19(24)18(14)11-20-21(26)25(22(7-8-22)13-28-20)12-15-3-5-17(27-2)6-4-15/h3-6,9-10,20H,7-8,11-13H2,1-2H3
InChIKeyLVGMYRRLRRHVQM-UHFFFAOYSA-N
XLogP4.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.79
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one?
The IUPAC name of 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one (CID 170961129) is 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one.
What is the SMILES notation for 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one?
The canonical SMILES for 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one is COc1ccc(CN2C(=O)C(Cc3c(C)cc(Cl)cc3I)OCC23CC3)cc1.
What is the InChIKey of 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one?
The InChIKey is LVGMYRRLRRHVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClINO3/c1-14-9-16(23)10-19(24)18(14)11-20-21(26)25(22(7-8-22)13-28-20)12-15-3-5-17(27-2)6-4-15/h3-6,9-10,20H,7-8,11-13H2,1-2H3.
What are the key properties of 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one?
6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one has a molecular weight of 511.79 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-iodo-6-methylphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-7-oxa-4-azaspiro[2.5]octan-5-one is sourced from PubChem (CID 170961129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).