methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate

C18H16F2N2O2 — CID 118976184

IUPACmethyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate
SMILESCOC(=O)C/C(=N/N=C(c1ccccc1)c1ccccc1)C(F)F
InChIInChI=1S/C18H16F2N2O2/c1-24-16(23)12-15(18(19)20)21-22-17(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,18H,12H2,1H3/b21-15-
InChIKeyLWOBEXRZSJFPHV-QNGOZBTKSA-N
MW330.33 g/mol
LogP3.71
Rot. Bonds6

About methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate

methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate (PubChem CID 118976184) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate
PubChem CID118976184
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Namemethyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate
SMILESCOC(=O)C/C(=N/N=C(c1ccccc1)c1ccccc1)C(F)F
InChIInChI=1S/C18H16F2N2O2/c1-24-16(23)12-15(18(19)20)21-22-17(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,18H,12H2,1H3/b21-15-
InChIKeyLWOBEXRZSJFPHV-QNGOZBTKSA-N
XLogP3.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-3-phenylpent-3-enoate
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methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
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1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054
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CID 89421618
methyl 3-benzoylbut-3-enoate
CID 10845850
methyl 2-[1-(benzhydrylideneamino)cyclopropyl]acetate
CID 14340053
methyl 3-benzamidobutanoate
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CID 134842570

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate?
The IUPAC name of methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate (CID 118976184) is methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate.
What is the SMILES notation for methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate?
The canonical SMILES for methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate is COC(=O)C/C(=N/N=C(c1ccccc1)c1ccccc1)C(F)F.
What is the InChIKey of methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate?
The InChIKey is LWOBEXRZSJFPHV-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-24-16(23)12-15(18(19)20)21-22-17(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,18H,12H2,1H3/b21-15-.
What are the key properties of methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate?
methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate has a molecular weight of 330.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-(benzhydrylidenehydrazinylidene)-4,4-difluorobutanoate is sourced from PubChem (CID 118976184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).