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

C27H26FNO2 — CID 146351178

IUPACmethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(F)C(c1cccc(N=C(c2ccccc2)c2ccccc2)c1)C1CC1
InChIInChI=1S/C27H26FNO2/c1-27(28,26(30)31-2)24(19-16-17-19)22-14-9-15-23(18-22)29-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,18-19,24H,16-17H2,1-2H3
InChIKeyFHAJLHMOXBMNSZ-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.25
Rot. Bonds7

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

methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate (PubChem CID 146351178) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
PubChem CID146351178
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Namemethyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(F)C(c1cccc(N=C(c2ccccc2)c2ccccc2)c1)C1CC1
InChIInChI=1S/C27H26FNO2/c1-27(28,26(30)31-2)24(19-16-17-19)22-14-9-15-23(18-22)29-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,18-19,24H,16-17H2,1-2H3
InChIKeyFHAJLHMOXBMNSZ-UHFFFAOYSA-N
XLogP6.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.25
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]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The IUPAC name of methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate (CID 146351178) is methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate is COC(=O)C(C)(F)C(c1cccc(N=C(c2ccccc2)c2ccccc2)c1)C1CC1.
What is the InChIKey of methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
The InChIKey is FHAJLHMOXBMNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-27(28,26(30)31-2)24(19-16-17-19)22-14-9-15-23(18-22)29-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,18-19,24H,16-17H2,1-2H3.
What are the key properties of methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?
methyl 3-[3-(benzhydrylideneamino)phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate has a molecular weight of 415.51 g/mol, XLogP of 6.25, 7 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]-3-cyclopropyl-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 146351178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).