7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione

C22H22F3NO4 — CID 162502285

IUPAC7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)CC(F)(F)F)C3)c(OC)c1
InChIInChI=1S/C22H22F3NO4/c1-4-5-14-6-13(2)19(17(7-14)30-3)20-15(27)8-21(9-16(20)28)11-26(12-21)18(29)10-22(23,24)25/h6-7,20H,8-12H2,1-3H3
InChIKeyUUBMYZUUWONLOS-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.17
Rot. Bonds3

About 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione

7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502285) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502285
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)CC(F)(F)F)C3)c(OC)c1
InChIInChI=1S/C22H22F3NO4/c1-4-5-14-6-13(2)19(17(7-14)30-3)20-15(27)8-21(9-16(20)28)11-26(12-21)18(29)10-22(23,24)25/h6-7,20H,8-12H2,1-3H3
InChIKeyUUBMYZUUWONLOS-UHFFFAOYSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione (CID 162502285) is 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)CC(F)(F)F)C3)c(OC)c1.
What is the InChIKey of 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is UUBMYZUUWONLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-4-5-14-6-13(2)19(17(7-14)30-3)20-15(27)8-21(9-16(20)28)11-26(12-21)18(29)10-22(23,24)25/h6-7,20H,8-12H2,1-3H3.
What are the key properties of 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione?
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 421.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).