4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid

C17H15ClF3NO5 — CID 171848811

IUPAC4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)cc1C)C1(C(=O)O)CCOCC1
InChIInChI=1S/C17H15ClF3NO5/c1-3-14(23)22(16(15(24)25)4-6-26-7-5-16)12-9-11(18)13(8-10(12)2)27-17(19,20)21/h1,8-9H,4-7H2,2H3,(H,24,25)
InChIKeyMLZIXOYJPVLREX-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.15
Rot. Bonds4

About 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid

4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid (PubChem CID 171848811) has the molecular formula C17H15ClF3NO5 and a molecular weight of 405.76 g/mol. Its IUPAC name is 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
PubChem CID171848811
Molecular FormulaC17H15ClF3NO5
Molecular Weight405.76 g/mol
Exact Mass405.06
IUPAC Name4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)cc1C)C1(C(=O)O)CCOCC1
InChIInChI=1S/C17H15ClF3NO5/c1-3-14(23)22(16(15(24)25)4-6-26-7-5-16)12-9-11(18)13(8-10(12)2)27-17(19,20)21/h1,8-9H,4-7H2,2H3,(H,24,25)
InChIKeyMLZIXOYJPVLREX-UHFFFAOYSA-N
XLogP3.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid
CID 171848680
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 171848691
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid
CID 171848697
4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
CID 171848705
2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid
CID 171848709
4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-propan-2-yloxane-4-carboxylic acid
CID 171848711
(2R)-2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid
CID 171848715
(3R)-3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848716
1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
CID 171848728
4-[3-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]oxane-4-carboxylic acid
CID 171848729
2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid
CID 171848731

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid (CID 171848811) is 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid is C#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)cc1C)C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid?
The InChIKey is MLZIXOYJPVLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO5/c1-3-14(23)22(16(15(24)25)4-6-26-7-5-16)12-9-11(18)13(8-10(12)2)27-17(19,20)21/h1,8-9H,4-7H2,2H3,(H,24,25).
What are the key properties of 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid?
4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid has a molecular weight of 405.76 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 171848811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).