2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

C20H25NO5 — CID 101256780

IUPAC2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C20H25NO5/c1-13-5-4-6-14(2)15(13)16-17(22)19(21(24-3)18(16)23)7-9-20(10-8-19)25-11-12-26-20/h4-6,22H,7-12H2,1-3H3
InChIKeyVVXIKAGTQOQPRA-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.03
Rot. Bonds2

About 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 101256780) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID101256780
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1
InChIInChI=1S/C20H25NO5/c1-13-5-4-6-14(2)15(13)16-17(22)19(21(24-3)18(16)23)7-9-20(10-8-19)25-11-12-26-20/h4-6,22H,7-12H2,1-3H3
InChIKeyVVXIKAGTQOQPRA-UHFFFAOYSA-N
XLogP3.03
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 101256780) is 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is CON1C(=O)C(c2c(C)cccc2C)=C(O)C12CCC1(CC2)OCCO1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is VVXIKAGTQOQPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13-5-4-6-14(2)15(13)16-17(22)19(21(24-3)18(16)23)7-9-20(10-8-19)25-11-12-26-20/h4-6,22H,7-12H2,1-3H3.
What are the key properties of 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 359.42 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1-hydroxy-4-methoxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 101256780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).