methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate

C33H35NO2 — CID 162639841

IUPACmethyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate
SMILESCOC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc2cc(C(C)C)ccc2c1
InChIInChI=1S/C33H35NO2/c1-23(2)26-17-18-28-22-29(20-19-27(28)21-26)32(3,4)33(5,31(35)36-6)34-30(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-23H,1-6H3
InChIKeyVRMFMBCVABETHK-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.71
Rot. Bonds7

About methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate

methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate (PubChem CID 162639841) has the molecular formula C33H35NO2 and a molecular weight of 477.65 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate
PubChem CID162639841
Molecular FormulaC33H35NO2
Molecular Weight477.65 g/mol
Exact Mass477.27
IUPAC Namemethyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate
SMILESCOC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc2cc(C(C)C)ccc2c1
InChIInChI=1S/C33H35NO2/c1-23(2)26-17-18-28-22-29(20-19-27(28)21-26)32(3,4)33(5,31(35)36-6)34-30(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-23H,1-6H3
InChIKeyVRMFMBCVABETHK-UHFFFAOYSA-N
XLogP7.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate 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 methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate (CID 162639841) is methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate is COC(=O)C(C)(N=C(c1ccccc1)c1ccccc1)C(C)(C)c1ccc2cc(C(C)C)ccc2c1.
What is the InChIKey of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate?
The InChIKey is VRMFMBCVABETHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO2/c1-23(2)26-17-18-28-22-29(20-19-27(28)21-26)32(3,4)33(5,31(35)36-6)34-30(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-23H,1-6H3.
What are the key properties of methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate?
methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate has a molecular weight of 477.65 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)-2,3-dimethyl-3-(6-propan-2-ylnaphthalen-2-yl)butanoate is sourced from PubChem (CID 162639841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).