3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide

C26H22F6N2O3 — CID 72813232

About 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide

3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide (PubChem CID 72813232) has the molecular formula C26H22F6N2O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide.

Molecular Properties

• Compound Name: 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide
• PubChem CID: 72813232
• Molecular Formula: C26H22F6N2O3
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.15
• IUPAC Name: 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide
• SMILES: COc1cc(C=C(C)C(=O)NNc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H22F6N2O3/c1-16(24(35)34-33-20-6-4-3-5-7-20)12-17-8-11-22(23(13-17)36-2)37-15-18-9-10-19(25(27,28)29)14-21(18)26(30,31)32/h3-14,33H,15H2,1-2H3,(H,34,35)
• InChIKey: NZDTYHCHPGMJRR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide?

The IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide (CID 72813232) is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide.

What is the SMILES notation for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide?

The canonical SMILES for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide is COc1cc(C=C(C)C(=O)NNc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide?

The InChIKey is NZDTYHCHPGMJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O3/c1-16(24(35)34-33-20-6-4-3-5-7-20)12-17-8-11-22(23(13-17)36-2)37-15-18-9-10-19(25(27,28)29)14-21(18)26(30,31)32/h3-14,33H,15H2,1-2H3,(H,34,35).

What are the key properties of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide?

3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide has a molecular weight of 524.46 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-methyl-N'-phenylprop-2-enehydrazide is sourced from PubChem (CID 72813232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).