methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate

C24H22FNO2 — CID 134465852

IUPACmethyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(F)Cc1cccc(N=C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H22FNO2/c1-24(25,23(27)28-2)17-18-10-9-15-21(16-18)26-22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16H,17H2,1-2H3
InChIKeyVQDLAPKAPYSJMR-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.30
Rot. Bonds6

About methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate

methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate (PubChem CID 134465852) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate
PubChem CID134465852
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(F)Cc1cccc(N=C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H22FNO2/c1-24(25,23(27)28-2)17-18-10-9-15-21(16-18)26-22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16H,17H2,1-2H3
InChIKeyVQDLAPKAPYSJMR-UHFFFAOYSA-N
XLogP5.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate?
The IUPAC name of methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate (CID 134465852) is methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate is COC(=O)C(C)(F)Cc1cccc(N=C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate?
The InChIKey is VQDLAPKAPYSJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-24(25,23(27)28-2)17-18-10-9-15-21(16-18)26-22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16H,17H2,1-2H3.
What are the key properties of methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate?
methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate has a molecular weight of 375.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzhydrylideneamino)phenyl]-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 134465852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).