methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate

C29H25NO2 — CID 164888102

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

About methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate

methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate (PubChem CID 164888102) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate
PubChem CID164888102
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namemethyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate
SMILESCOC(=O)C(c1ccccc1)C(N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c1-32-29(31)26(22-14-6-2-7-15-22)28(25-20-12-5-13-21-25)30-27(23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-21,26,28H,1H3
InChIKeyCXSXIOAVTJIKDV-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
Methyl 2-((diphenylmethylene)amino)-3-methyl-3-phenyl-2-(4-(trifluoromethyl)phenyl)butanoate
CID 162639856
Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Methyl 3-((diphenylmethylene)amino)-4-(2,4,5-trifluorophenyl)butanoate
CID 164888169
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
Benzeneacetic acid, alpha-[(diphenylmethylene)amino]-, ethyl ester
CID 6426031
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
Methyl 2-(benzylideneamino)-2-phenylpropanoate
CID 381757
Benzeneacetic acid, 4-fluoro-alpha-[[(phenylmethylene)amino]methyl]-, methyl ester
CID 6422363
Methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 12940310

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate (CID 164888102) is methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate is COC(=O)C(c1ccccc1)C(N=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate?
The InChIKey is CXSXIOAVTJIKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-32-29(31)26(22-14-6-2-7-15-22)28(25-20-12-5-13-21-25)30-27(23-16-8-3-9-17-23)24-18-10-4-11-19-24/h2-21,26,28H,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate?
methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate has a molecular weight of 419.52 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-2,3-diphenylpropanoate is sourced from PubChem (CID 164888102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).