methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate

C15H18F3NO3 — CID 58922411

IUPACmethyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\COC(C)C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-10(2)22-9-13(8-14(20)21-3)19-12-6-4-5-11(7-12)15(16,17)18/h4-8,10,19H,9H2,1-3H3/b13-8+
InChIKeyBBRYVYPIUGWZKD-MDWZMJQESA-N
MW317.31 g/mol
LogP3.60
Rot. Bonds6

About methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate

methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 58922411) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID58922411
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Namemethyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\COC(C)C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-10(2)22-9-13(8-14(20)21-3)19-12-6-4-5-11(7-12)15(16,17)18/h4-8,10,19H,9H2,1-3H3/b13-8+
InChIKeyBBRYVYPIUGWZKD-MDWZMJQESA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate (CID 58922411) is methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C(\COC(C)C)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is BBRYVYPIUGWZKD-MDWZMJQESA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-10(2)22-9-13(8-14(20)21-3)19-12-6-4-5-11(7-12)15(16,17)18/h4-8,10,19H,9H2,1-3H3/b13-8+.
What are the key properties of methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 317.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-propan-2-yloxy-3-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 58922411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).