tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate

C27H25FN2O2 — CID 87083367

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C#N)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25FN2O2/c1-27(2,3)32-26(31)24(17-19-14-15-22(18-29)23(28)16-19)30-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,24H,17H2,1-3H3
InChIKeyRSFQZBQXFLEOEX-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate (PubChem CID 87083367) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
PubChem CID87083367
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C#N)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25FN2O2/c1-27(2,3)32-26(31)24(17-19-14-15-22(18-29)23(28)16-19)30-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,24H,17H2,1-3H3
InChIKeyRSFQZBQXFLEOEX-UHFFFAOYSA-N
XLogP5.49
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.49
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

tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660301
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(3,5-difluoro-2-iodo-6-methoxyphenyl)propanoate
CID 177062623
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
CID 177062649
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate (CID 87083367) is tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(C#N)c(F)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate?
The InChIKey is RSFQZBQXFLEOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-27(2,3)32-26(31)24(17-19-14-15-22(18-29)23(28)16-19)30-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,24H,17H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate has a molecular weight of 428.51 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(4-cyano-3-fluorophenyl)propanoate is sourced from PubChem (CID 87083367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).