methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate

C31H29NO2 — CID 164888114

IUPACmethyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)C(C)(C)C(N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H29NO2/c1-31(2,30(33)34-3)29(27-21-19-24(20-22-27)23-13-7-4-8-14-23)32-28(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-22,29H,1-3H3
InChIKeyJZSKGKLFHVJADO-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.13
Rot. Bonds7

About methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate

methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate (PubChem CID 164888114) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate
PubChem CID164888114
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Namemethyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)C(C)(C)C(N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H29NO2/c1-31(2,30(33)34-3)29(27-21-19-24(20-22-27)23-13-7-4-8-14-23)32-28(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-22,29H,1-3H3
InChIKeyJZSKGKLFHVJADO-UHFFFAOYSA-N
XLogP7.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.13
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
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
CID 155931347
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
Tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
CID 88934752
Tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
CID 134976412
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
2-(Benzhydrylidene-amino)-3-(4'-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 15342619

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate (CID 164888114) is methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate is COC(=O)C(C)(C)C(N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate?
The InChIKey is JZSKGKLFHVJADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO2/c1-31(2,30(33)34-3)29(27-21-19-24(20-22-27)23-13-7-4-8-14-23)32-28(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-22,29H,1-3H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate?
methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate has a molecular weight of 447.58 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-2,2-dimethyl-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 164888114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).