methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate

C24H18BrFN2O2 — CID 90430428

IUPACmethyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(CC(C#N)N=C(c2ccccc2)c2ccccc2)c(F)cc1Br
InChIInChI=1S/C24H18BrFN2O2/c1-30-24(29)20-13-18(22(26)14-21(20)25)12-19(15-27)28-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13-14,19H,12H2,1H3
InChIKeyPVKMKNRUHMXJEJ-UHFFFAOYSA-N
MW465.32 g/mol
LogP5.35
Rot. Bonds6

About methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate

methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate (PubChem CID 90430428) has the molecular formula C24H18BrFN2O2 and a molecular weight of 465.32 g/mol. Its IUPAC name is methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate
PubChem CID90430428
Molecular FormulaC24H18BrFN2O2
Molecular Weight465.32 g/mol
Exact Mass464.05
IUPAC Namemethyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(CC(C#N)N=C(c2ccccc2)c2ccccc2)c(F)cc1Br
InChIInChI=1S/C24H18BrFN2O2/c1-30-24(29)20-13-18(22(26)14-21(20)25)12-19(15-27)28-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13-14,19H,12H2,1H3
InChIKeyPVKMKNRUHMXJEJ-UHFFFAOYSA-N
XLogP5.35
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
CID 18316689
methyl 2-bromo-4-fluoro-5-(hydroxymethyl)benzoate
CID 118186621
2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
CID 170711276
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
CID 5324043
2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
CID 23499212
2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
CID 170357738
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
2-(benzhydrylideneamino)-5-oxopentanenitrile
CID 71319783
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate?
The IUPAC name of methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate (CID 90430428) is methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate.
What is the SMILES notation for methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate?
The canonical SMILES for methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate is COC(=O)c1cc(CC(C#N)N=C(c2ccccc2)c2ccccc2)c(F)cc1Br.
What is the InChIKey of methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate?
The InChIKey is PVKMKNRUHMXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN2O2/c1-30-24(29)20-13-18(22(26)14-21(20)25)12-19(15-27)28-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13-14,19H,12H2,1H3.
What are the key properties of methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate?
methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate has a molecular weight of 465.32 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 90430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).