tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate

C30H29NO2 — CID 11476053

IUPACtert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c1-30(2,3)33-29(32)27(21-22-18-19-23-12-10-11-17-26(23)20-22)31-28(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-20,27H,21H2,1-3H3
InChIKeyKBVQZMUOYBFKOO-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate

tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate (PubChem CID 11476053) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
PubChem CID11476053
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c1-30(2,3)33-29(32)27(21-22-18-19-23-12-10-11-17-26(23)20-22)31-28(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-20,27H,21H2,1-3H3
InChIKeyKBVQZMUOYBFKOO-UHFFFAOYSA-N
XLogP6.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate (CID 11476053) is tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate is CC(C)(C)OC(=O)C(Cc1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The InChIKey is KBVQZMUOYBFKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c1-30(2,3)33-29(32)27(21-22-18-19-23-12-10-11-17-26(23)20-22)31-28(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-20,27H,21H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate has a molecular weight of 435.57 g/mol, XLogP of 6.63, 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-naphthalen-2-ylpropanoate is sourced from PubChem (CID 11476053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).