9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

C23H23ClF3NO4 — CID 155576408

IUPAC9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)CC(F)(F)F)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C23H23ClF3NO4/c1-3-4-14-9-15(24)20(18(10-14)32-2)21-16(29)11-22(12-17(21)30)5-7-28(8-6-22)19(31)13-23(25,26)27/h9-10,21H,5-8,11-13H2,1-2H3
InChIKeyBICAYEJVJJRAKR-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.30
Rot. Bonds3

About 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155576408) has the molecular formula C23H23ClF3NO4 and a molecular weight of 469.89 g/mol. Its IUPAC name is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155576408
Molecular FormulaC23H23ClF3NO4
Molecular Weight469.89 g/mol
Exact Mass469.13
IUPAC Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)CC(F)(F)F)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C23H23ClF3NO4/c1-3-4-14-9-15(24)20(18(10-14)32-2)21-16(29)11-22(12-17(21)30)5-7-28(8-6-22)19(31)13-23(25,26)27/h9-10,21H,5-8,11-13H2,1-2H3
InChIKeyBICAYEJVJJRAKR-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.30
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 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 155576408) is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)CC(F)(F)F)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is BICAYEJVJJRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3NO4/c1-3-4-14-9-15(24)20(18(10-14)32-2)21-16(29)11-22(12-17(21)30)5-7-28(8-6-22)19(31)13-23(25,26)27/h9-10,21H,5-8,11-13H2,1-2H3.
What are the key properties of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 469.89 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155576408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).