(Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide

C20H23F3N4O2 — CID 162578374

IUPAC(Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide
SMILES[H]/N=C/C=C(\C=C/C)/C=N\C(=C/C(N)=N/c1cc(OC)cc(OC)c1C)C(F)(F)F
InChIInChI=1S/C20H23F3N4O2/c1-5-6-14(7-8-24)12-26-18(20(21,22)23)11-19(25)27-16-9-15(28-3)10-17(29-4)13(16)2/h5-12,24H,1-4H3,(H2,25,27)/b6-5-,14-7+,18-11-,24-8+,26-12+
InChIKeyDXDAAJVFKVQAQS-CZLRUOKWSA-N
MW408.42 g/mol
LogP4.67
Rot. Bonds8

About (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide

(Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide (PubChem CID 162578374) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide
PubChem CID162578374
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide
SMILES[H]/N=C/C=C(\C=C/C)/C=N\C(=C/C(N)=N/c1cc(OC)cc(OC)c1C)C(F)(F)F
InChIInChI=1S/C20H23F3N4O2/c1-5-6-14(7-8-24)12-26-18(20(21,22)23)11-19(25)27-16-9-15(28-3)10-17(29-4)13(16)2/h5-12,24H,1-4H3,(H2,25,27)/b6-5-,14-7+,18-11-,24-8+,26-12+
InChIKeyDXDAAJVFKVQAQS-CZLRUOKWSA-N
XLogP4.67
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.67
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide?
The IUPAC name of (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide (CID 162578374) is (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide.
What is the SMILES notation for (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide?
The canonical SMILES for (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide is [H]/N=C/C=C(\C=C/C)/C=N\C(=C/C(N)=N/c1cc(OC)cc(OC)c1C)C(F)(F)F.
What is the InChIKey of (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide?
The InChIKey is DXDAAJVFKVQAQS-CZLRUOKWSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-5-6-14(7-8-24)12-26-18(20(21,22)23)11-19(25)27-16-9-15(28-3)10-17(29-4)13(16)2/h5-12,24H,1-4H3,(H2,25,27)/b6-5-,14-7+,18-11-,24-8+,26-12+.
What are the key properties of (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide?
(Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide has a molecular weight of 408.42 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-(3,5-dimethoxy-2-methylphenyl)-4,4,4-trifluoro-3-[[(Z,2E)-2-(2-iminoethylidene)pent-3-enylidene]amino]but-2-enimidamide is sourced from PubChem (CID 162578374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).