methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate

C24H26F3N3O6 — CID 143092261

About methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate

methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate (PubChem CID 143092261) has the molecular formula C24H26F3N3O6 and a molecular weight of 509.48 g/mol. Its IUPAC name is methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
• PubChem CID: 143092261
• Molecular Formula: C24H26F3N3O6
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.18
• IUPAC Name: methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
• SMILES: CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)OC)cc2C(F)(F)F)cc(O[C@@H](C)COC)c1
• InChI: InChI=1S/C24H26F3N3O6/c1-14(13-33-3)35-17-9-16(22(31)30-21(28)7-8-29-2)10-18(12-17)36-20-6-5-15(23(32)34-4)11-19(20)24(25,26)27/h5-12,14,29H,13H2,1-4H3,(H2,28,30,31)/b8-7-/t14-/m0/s1
• InChIKey: ZOPMYKIIBRHIET-DANTVBBOSA-N
• XLogP: 3.93
• TPSA: 121.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate?

The IUPAC name of methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate (CID 143092261) is methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate.

What is the SMILES notation for methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate?

The canonical SMILES for methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)OC)cc2C(F)(F)F)cc(O[C@@H](C)COC)c1.

What is the InChIKey of methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate?

The InChIKey is ZOPMYKIIBRHIET-DANTVBBOSA-N. The full InChI is InChI=1S/C24H26F3N3O6/c1-14(13-33-3)35-17-9-16(22(31)30-21(28)7-8-29-2)10-18(12-17)36-20-6-5-15(23(32)34-4)11-19(20)24(25,26)27/h5-12,14,29H,13H2,1-4H3,(H2,28,30,31)/b8-7-/t14-/m0/s1.

What are the key properties of methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate?

methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate has a molecular weight of 509.48 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 143092261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).