methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate

C22H20F2N2O4 — CID 118341673

IUPACmethyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate
SMILESCOC(=O)CC1(N(C(N)=O)c2c(F)cc(C#Cc3ccccc3)cc2F)CCOC1
InChIInChI=1S/C22H20F2N2O4/c1-29-19(27)13-22(9-10-30-14-22)26(21(25)28)20-17(23)11-16(12-18(20)24)8-7-15-5-3-2-4-6-15/h2-6,11-12H,9-10,13-14H2,1H3,(H2,25,28)
InChIKeyNJOFEPBADLEBTI-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate

methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate (PubChem CID 118341673) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate
PubChem CID118341673
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namemethyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate
SMILESCOC(=O)CC1(N(C(N)=O)c2c(F)cc(C#Cc3ccccc3)cc2F)CCOC1
InChIInChI=1S/C22H20F2N2O4/c1-29-19(27)13-22(9-10-30-14-22)26(21(25)28)20-17(23)11-16(12-18(20)24)8-7-15-5-3-2-4-6-15/h2-6,11-12H,9-10,13-14H2,1H3,(H2,25,28)
InChIKeyNJOFEPBADLEBTI-UHFFFAOYSA-N
XLogP2.97
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S)-3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]oxolan-3-yl]acetate
CID 118341677
methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]oxane-4-carboxylate
CID 71580697
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
3-fluoro-N-methyl-N-(3-methyloxetan-3-yl)-5-(2-phenylethynyl)pyridine-2-carboxamide
CID 66571420
methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate
CID 152996812
N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide
CID 104630641
methyl 2-(3-hydroxyoxolan-3-yl)acetate
CID 115012540
N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide
CID 18801057
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
3-amino-N-(2-anilino-2-oxoethyl)-N-methyloxolane-3-carboxamide
CID 64892555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate?
The IUPAC name of methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate (CID 118341673) is methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate is COC(=O)CC1(N(C(N)=O)c2c(F)cc(C#Cc3ccccc3)cc2F)CCOC1.
What is the InChIKey of methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate?
The InChIKey is NJOFEPBADLEBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-29-19(27)13-22(9-10-30-14-22)26(21(25)28)20-17(23)11-16(12-18(20)24)8-7-15-5-3-2-4-6-15/h2-6,11-12H,9-10,13-14H2,1H3,(H2,25,28).
What are the key properties of methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate?
methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate has a molecular weight of 414.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[N-carbamoyl-2,6-difluoro-4-(2-phenylethynyl)anilino]oxolan-3-yl]acetate is sourced from PubChem (CID 118341673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).