methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate

C29H25NO2 — CID 164888086

IUPACmethyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c1-32-27(31)22-29(25-18-10-4-11-19-25,26-20-12-5-13-21-26)30-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-21H,22H2,1H3
InChIKeyKOBZXCVKGWCMDG-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.03
Rot. Bonds7

About methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate

methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate (PubChem CID 164888086) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate
PubChem CID164888086
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namemethyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c1-32-27(31)22-29(25-18-10-4-11-19-25,26-20-12-5-13-21-26)30-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-21H,22H2,1H3
InChIKeyKOBZXCVKGWCMDG-UHFFFAOYSA-N
XLogP6.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.03
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 methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate (CID 164888086) is methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate?
The InChIKey is KOBZXCVKGWCMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-32-27(31)22-29(25-18-10-4-11-19-25,26-20-12-5-13-21-26)30-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-21H,22H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate?
methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate has a molecular weight of 419.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-3,3-diphenylpropanoate is sourced from PubChem (CID 164888086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).