tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate

C27H29NO2 — CID 134976412

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
SMILESCc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H29NO2/c1-20-15-17-21(18-16-20)19-24(26(29)30-27(2,3)4)28-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24H,19H2,1-4H3
InChIKeyXBLDITTYLBLDPI-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate (PubChem CID 134976412) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
PubChem CID134976412
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
SMILESCc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H29NO2/c1-20-15-17-21(18-16-20)19-24(26(29)30-27(2,3)4)28-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24H,19H2,1-4H3
InChIKeyXBLDITTYLBLDPI-UHFFFAOYSA-N
XLogP5.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.79
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 tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate (CID 134976412) is tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate is Cc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate?
The InChIKey is XBLDITTYLBLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-20-15-17-21(18-16-20)19-24(26(29)30-27(2,3)4)28-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24H,19H2,1-4H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate has a molecular weight of 399.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 134976412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).