4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid

C19H17ClF3NO5 — CID 171848697

IUPAC4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCOC(C2CC2)C1
InChIInChI=1S/C19H17ClF3NO5/c1-2-16(25)24(12-5-6-14(13(20)9-12)29-19(21,22)23)18(17(26)27)7-8-28-15(10-18)11-3-4-11/h1,5-6,9,11,15H,3-4,7-8,10H2,(H,26,27)
InChIKeyAKZXPPUKWHQEPK-UHFFFAOYSA-N
MW431.79 g/mol
LogP3.62
Rot. Bonds5

About 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid

4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid (PubChem CID 171848697) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid
PubChem CID171848697
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Name4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCOC(C2CC2)C1
InChIInChI=1S/C19H17ClF3NO5/c1-2-16(25)24(12-5-6-14(13(20)9-12)29-19(21,22)23)18(17(26)27)7-8-28-15(10-18)11-3-4-11/h1,5-6,9,11,15H,3-4,7-8,10H2,(H,26,27)
InChIKeyAKZXPPUKWHQEPK-UHFFFAOYSA-N
XLogP3.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.62
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-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid?
The IUPAC name of 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid (CID 171848697) is 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid?
The canonical SMILES for 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid is C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCOC(C2CC2)C1.
What is the InChIKey of 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid?
The InChIKey is AKZXPPUKWHQEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-2-16(25)24(12-5-6-14(13(20)9-12)29-19(21,22)23)18(17(26)27)7-8-28-15(10-18)11-3-4-11/h1,5-6,9,11,15H,3-4,7-8,10H2,(H,26,27).
What are the key properties of 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid?
4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid has a molecular weight of 431.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-cyclopropyloxane-4-carboxylic acid is sourced from PubChem (CID 171848697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).