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

C19H13ClF3NO4 — CID 171848709

IUPAC2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H13ClF3NO4/c1-3-16(25)24(18(2,17(26)27)12-7-5-4-6-8-12)13-9-10-15(14(20)11-13)28-19(21,22)23/h1,4-11H,2H3,(H,26,27)
InChIKeyZRANTCOETSQAMP-UHFFFAOYSA-N
MW411.76 g/mol
LogP4.20
Rot. Bonds5

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

2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid (PubChem CID 171848709) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid
PubChem CID171848709
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H13ClF3NO4/c1-3-16(25)24(18(2,17(26)27)12-7-5-4-6-8-12)13-9-10-15(14(20)11-13)28-19(21,22)23/h1,4-11H,2H3,(H,26,27)
InChIKeyZRANTCOETSQAMP-UHFFFAOYSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid?
The IUPAC name of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid (CID 171848709) is 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid?
The canonical SMILES for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid is C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid?
The InChIKey is ZRANTCOETSQAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-3-16(25)24(18(2,17(26)27)12-7-5-4-6-8-12)13-9-10-15(14(20)11-13)28-19(21,22)23/h1,4-11H,2H3,(H,26,27).
What are the key properties of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid?
2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid has a molecular weight of 411.76 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2-phenylpropanoic acid is sourced from PubChem (CID 171848709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).