tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate

C30H31NO3 — CID 86663724

IUPACtert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
SMILESC=CCCC(N=C(c1ccccc1)c1ccccc1)(C(=O)OC(C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C30H31NO3/c1-5-6-22-30(28(33)34-29(2,3)4,27(32)25-20-14-9-15-21-25)31-26(23-16-10-7-11-17-23)24-18-12-8-13-19-24/h5,7-21H,1,6,22H2,2-4H3
InChIKeyGSDSFPMZIRTIGI-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.45
Rot. Bonds9

About tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate

tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate (PubChem CID 86663724) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
PubChem CID86663724
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
SMILESC=CCCC(N=C(c1ccccc1)c1ccccc1)(C(=O)OC(C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C30H31NO3/c1-5-6-22-30(28(33)34-29(2,3)4,27(32)25-20-14-9-15-21-25)31-26(23-16-10-7-11-17-23)24-18-12-8-13-19-24/h5,7-21H,1,6,22H2,2-4H3
InChIKeyGSDSFPMZIRTIGI-UHFFFAOYSA-N
XLogP6.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075
methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate
CID 10684902
tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
CID 174708236
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
3-methyl-3-phenylhept-6-en-2-one
CID 101199283
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
CID 102326768
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023
(3R)-2-(benzhydrylideneamino)-2-ethyl-3,5-dimethylnon-8-enoic acid
CID 89156400
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 175701852
2-(benzhydrylideneamino)-2-prop-2-enylpent-4-enamide
CID 71446342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate (CID 86663724) is tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate is C=CCCC(N=C(c1ccccc1)c1ccccc1)(C(=O)OC(C)(C)C)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate?
The InChIKey is GSDSFPMZIRTIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-5-6-22-30(28(33)34-29(2,3)4,27(32)25-20-14-9-15-21-25)31-26(23-16-10-7-11-17-23)24-18-12-8-13-19-24/h5,7-21H,1,6,22H2,2-4H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate?
tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate has a molecular weight of 453.58 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate is sourced from PubChem (CID 86663724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).