7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione

C20H18ClF2NO4 — CID 162502283

IUPAC7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(OC)c1
InChIInChI=1S/C20H18ClF2NO4/c1-3-4-11-5-12(21)16(15(6-11)28-2)17-13(25)7-20(8-14(17)26)9-24(10-20)19(27)18(22)23/h5-6,17-18H,7-10H2,1-2H3
InChIKeyXEBOHZRVGMSHCP-UHFFFAOYSA-N
MW409.82 g/mol
LogP2.83
Rot. Bonds3

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

7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502283) has the molecular formula C20H18ClF2NO4 and a molecular weight of 409.82 g/mol. Its IUPAC name is 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502283
Molecular FormulaC20H18ClF2NO4
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC Name7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(OC)c1
InChIInChI=1S/C20H18ClF2NO4/c1-3-4-11-5-12(21)16(15(6-11)28-2)17-13(25)7-20(8-14(17)26)9-24(10-20)19(27)18(22)23/h5-6,17-18H,7-10H2,1-2H3
InChIKeyXEBOHZRVGMSHCP-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 52.83
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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Related Compounds

9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-difluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 155576381
9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 155576408
9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 155576426
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N-methyl-3,5-dioxocyclohexane-1-carboxamide
CID 155591947
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N,1-trimethyl-3,5-dioxocyclohexane-1-carboxamide
CID 155592040
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N,N-diethyl-3,5-dioxocyclohexane-1-carboxamide
CID 155592083
9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(3,3-difluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 156033789
4-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-N-ethyl-N-methyl-3,5-dioxocyclohexane-1-carboxamide
CID 156055180
2-(2-Fluoropropanoyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502222
2-(2,2-Difluoroacetyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502239
7-(2-Methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
9-(2-Chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2,2-dimethylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 155576355

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione (CID 162502283) is 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione is CC#Cc1cc(Cl)c(C2C(=O)CC3(CC2=O)CN(C(=O)C(F)F)C3)c(OC)c1.
What is the InChIKey of 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is XEBOHZRVGMSHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO4/c1-3-4-11-5-12(21)16(15(6-11)28-2)17-13(25)7-20(8-14(17)26)9-24(10-20)19(27)18(22)23/h5-6,17-18H,7-10H2,1-2H3.
What are the key properties of 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione?
7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 409.82 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-2-(2,2-difluoroacetyl)-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).