4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid

C20H20Cl2F3NO5 — CID 171848705

IUPAC4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C20H20Cl2F3NO5/c1-6-14(27)26(11-7-12(21)15(13(22)8-11)30-20(23,24)25)19(16(28)29)9-17(2,3)31-18(4,5)10-19/h1,7-8H,9-10H2,2-5H3,(H,28,29)
InChIKeyBVFGNLLGDHQKQF-UHFFFAOYSA-N
MW482.28 g/mol
LogP5.05
Rot. Bonds4

About 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid

4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid (PubChem CID 171848705) has the molecular formula C20H20Cl2F3NO5 and a molecular weight of 482.28 g/mol. Its IUPAC name is 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
PubChem CID171848705
Molecular FormulaC20H20Cl2F3NO5
Molecular Weight482.28 g/mol
Exact Mass481.07
IUPAC Name4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C20H20Cl2F3NO5/c1-6-14(27)26(11-7-12(21)15(13(22)8-11)30-20(23,24)25)19(16(28)29)9-17(2,3)31-18(4,5)10-19/h1,7-8H,9-10H2,2-5H3,(H,28,29)
InChIKeyBVFGNLLGDHQKQF-UHFFFAOYSA-N
XLogP5.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
The IUPAC name of 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid (CID 171848705) is 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
The canonical SMILES for 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid is C#CC(=O)N(c1cc(Cl)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)OC(C)(C)C1.
What is the InChIKey of 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
The InChIKey is BVFGNLLGDHQKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3NO5/c1-6-14(27)26(11-7-12(21)15(13(22)8-11)30-20(23,24)25)19(16(28)29)9-17(2,3)31-18(4,5)10-19/h1,7-8H,9-10H2,2-5H3,(H,28,29).
What are the key properties of 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid has a molecular weight of 482.28 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid is sourced from PubChem (CID 171848705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).