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

C22H22ClF2NO4 — CID 155576381

IUPAC9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C(F)F)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C22H22ClF2NO4/c1-3-4-13-9-14(23)18(17(10-13)30-2)19-15(27)11-22(12-16(19)28)5-7-26(8-6-22)21(29)20(24)25/h9-10,19-20H,5-8,11-12H2,1-2H3
InChIKeyYNJRNUOEOQWOLE-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.61
Rot. Bonds3

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

9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155576381) has the molecular formula C22H22ClF2NO4 and a molecular weight of 437.87 g/mol. Its IUPAC name is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155576381
Molecular FormulaC22H22ClF2NO4
Molecular Weight437.87 g/mol
Exact Mass437.12
IUPAC Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C(F)F)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C22H22ClF2NO4/c1-3-4-13-9-14(23)18(17(10-13)30-2)19-15(27)11-22(12-16(19)28)5-7-26(8-6-22)21(29)20(24)25/h9-10,19-20H,5-8,11-12H2,1-2H3
InChIKeyYNJRNUOEOQWOLE-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.61
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-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 155576381) is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)C(F)F)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is YNJRNUOEOQWOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2NO4/c1-3-4-13-9-14(23)18(17(10-13)30-2)19-15(27)11-22(12-16(19)28)5-7-26(8-6-22)21(29)20(24)25/h9-10,19-20H,5-8,11-12H2,1-2H3.
What are the key properties of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 437.87 g/mol, XLogP of 3.61, 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-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155576381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).