methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate

C26H23F3N2O2 — CID 10928502

IUPACmethyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
SMILESCOC(=O)CC/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)Cc1ccccc1C2
InChIInChI=1S/C26H23F3N2O2/c1-33-25(32)12-11-24(31-30-23-8-4-7-22(16-23)26(27,28)29)20-10-9-19-13-17-5-2-3-6-18(17)14-21(19)15-20/h2-10,15-16,30H,11-14H2,1H3/b31-24+
InChIKeyPLGIAARZMSAHIN-QFMPWRQOSA-N
MW452.48 g/mol
LogP5.97
Rot. Bonds6

About methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate

methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate (PubChem CID 10928502) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate.

Molecular Properties

Compound Namemethyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
PubChem CID10928502
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
SMILESCOC(=O)CC/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)Cc1ccccc1C2
InChIInChI=1S/C26H23F3N2O2/c1-33-25(32)12-11-24(31-30-23-8-4-7-22(16-23)26(27,28)29)20-10-9-19-13-17-5-2-3-6-18(17)14-21(19)15-20/h2-10,15-16,30H,11-14H2,1H3/b31-24+
InChIKeyPLGIAARZMSAHIN-QFMPWRQOSA-N
XLogP5.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
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'}

Analyze methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate with MolForge

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Related Compounds

methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
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ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
methyl (4Z)-5,5,5-trifluoro-4-(phenylhydrazinylidene)pentanoate
CID 72942224
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
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methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline
CID 4152791
ethyl 2-pyrrolidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2309713
ethyl 2-piperidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4246663
1-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 975228
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 101464483

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
The IUPAC name of methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate (CID 10928502) is methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate.
What is the SMILES notation for methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
The canonical SMILES for methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate is COC(=O)CC/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)Cc1ccccc1C2.
What is the InChIKey of methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
The InChIKey is PLGIAARZMSAHIN-QFMPWRQOSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-33-25(32)12-11-24(31-30-23-8-4-7-22(16-23)26(27,28)29)20-10-9-19-13-17-5-2-3-6-18(17)14-21(19)15-20/h2-10,15-16,30H,11-14H2,1H3/b31-24+.
What are the key properties of methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate?
methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate has a molecular weight of 452.48 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(9,10-dihydroanthracen-2-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]butanoate is sourced from PubChem (CID 10928502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).