propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate

C16H18F3N3O3 — CID 144523491

IUPACpropan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate
SMILES[H]/N=C/N(/C=C\C(=O)OC(C)C)/N=C(\C)c1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c1-10(2)25-15(24)4-5-22(9-20)21-11(3)12-6-13(16(17,18)19)8-14(23)7-12/h4-10,20,23H,1-3H3/b5-4-,20-9+,21-11+
InChIKeyMVJHCYGXVGZCAN-AIFIGKHRSA-N
MW357.33 g/mol
LogP3.51
Rot. Bonds6

About propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate

propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate (PubChem CID 144523491) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate
PubChem CID144523491
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Namepropan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate
SMILES[H]/N=C/N(/C=C\C(=O)OC(C)C)/N=C(\C)c1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c1-10(2)25-15(24)4-5-22(9-20)21-11(3)12-6-13(16(17,18)19)8-14(23)7-12/h4-10,20,23H,1-3H3/b5-4-,20-9+,21-11+
InChIKeyMVJHCYGXVGZCAN-AIFIGKHRSA-N
XLogP3.51
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate
CID 134592563
propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate
CID 89402066
3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 67415645
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate
CID 137354409
propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386131
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996105
propan-2-yl (Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503904
ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea
CID 171837493

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate (CID 144523491) is propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate is [H]/N=C/N(/C=C\C(=O)OC(C)C)/N=C(\C)c1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate?
The InChIKey is MVJHCYGXVGZCAN-AIFIGKHRSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-10(2)25-15(24)4-5-22(9-20)21-11(3)12-6-13(16(17,18)19)8-14(23)7-12/h4-10,20,23H,1-3H3/b5-4-,20-9+,21-11+.
What are the key properties of propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate?
propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate has a molecular weight of 357.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate is sourced from PubChem (CID 144523491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).