N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

C25H16Cl3F7N2O2 — CID 135341593

IUPACN'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
SMILESCOc1ccc(NNC(=O)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H16Cl3F7N2O2/c1-39-15-5-3-14(4-6-15)36-37-23(38)16-7-2-12(8-18(16)25(33,34)35)21(29)11-17(24(30,31)32)13-9-19(26)22(28)20(27)10-13/h2-11,17,36H,1H3,(H,37,38)/b21-11-
InChIKeyOKDAFVBCEVFDQI-NHDPSOOVSA-N
MW615.76 g/mol
LogP9.09
Rot. Bonds7

About N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341593) has the molecular formula C25H16Cl3F7N2O2 and a molecular weight of 615.76 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
PubChem CID135341593
Molecular FormulaC25H16Cl3F7N2O2
Molecular Weight615.76 g/mol
Exact Mass614.02
IUPAC NameN'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
SMILESCOc1ccc(NNC(=O)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H16Cl3F7N2O2/c1-39-15-5-3-14(4-6-15)36-37-23(38)16-7-2-12(8-18(16)25(33,34)35)21(29)11-17(24(30,31)32)13-9-19(26)22(28)20(27)10-13/h2-11,17,36H,1H3,(H,37,38)/b21-11-
InChIKeyOKDAFVBCEVFDQI-NHDPSOOVSA-N
XLogP9.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135341593) is N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is COc1ccc(NNC(=O)c2ccc(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The InChIKey is OKDAFVBCEVFDQI-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H16Cl3F7N2O2/c1-39-15-5-3-14(4-6-15)36-37-23(38)16-7-2-12(8-18(16)25(33,34)35)21(29)11-17(24(30,31)32)13-9-19(26)22(28)20(27)10-13/h2-11,17,36H,1H3,(H,37,38)/b21-11-.
What are the key properties of N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide has a molecular weight of 615.76 g/mol, XLogP of 9.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).