methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate

C32H29NO2 — CID 155931631

IUPACmethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO2/c1-23-15-13-14-22-28(23)29(24(2)32(34)35-3)31(27-20-11-6-12-21-27)33-30(25-16-7-4-8-17-25)26-18-9-5-10-19-26/h4-22,29,31H,2H2,1,3H3/t29-,31-/m0/s1
InChIKeyFHCIINWKANCOLK-SMCANUKXSA-N
MW459.59 g/mol
LogP7.09
Rot. Bonds8

About methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate

methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate (PubChem CID 155931631) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
PubChem CID155931631
Molecular FormulaC32H29NO2
Molecular Weight459.59 g/mol
Exact Mass459.22
IUPAC Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO2/c1-23-15-13-14-22-28(23)29(24(2)32(34)35-3)31(27-20-11-6-12-21-27)33-30(25-16-7-4-8-17-25)26-18-9-5-10-19-26/h4-22,29,31H,2H2,1,3H3/t29-,31-/m0/s1
InChIKeyFHCIINWKANCOLK-SMCANUKXSA-N
XLogP7.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
CID 155931347
Methyl 3-((diphenylmethylene)amino)-3,3-diphenylpropanoate
CID 164888086
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate
CID 102338654
methyl (3R,4R)-4-(benzhydrylideneamino)-4-(3-chlorophenyl)-2-methylidene-3-phenylbutanoate
CID 102338655
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-4-(3-methylphenyl)-3-phenylbutanoate
CID 155931345
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate
CID 155931346
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-4-(2-methylphenyl)-3-phenylbutanoate
CID 155931348
methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
CID 155931632
Methyl 3-((diphenylmethylene)amino)-3-phenylpropanoate
CID 164888027
Methyl 3-(2,5-dimethylphenyl)-3-((diphenylmethylene)amino)propanoate
CID 164888036
Methyl 3-((diphenylmethylene)amino)-3-(naphthalen-2-yl)propanoate
CID 164888037
Methyl 3-((diphenylmethylene)amino)-2,3-diphenylpropanoate
CID 164888102

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?
The IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate (CID 155931631) is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate.
What is the SMILES notation for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?
The canonical SMILES for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate is C=C(C(=O)OC)[C@@H](c1ccccc1C)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?
The InChIKey is FHCIINWKANCOLK-SMCANUKXSA-N. The full InChI is InChI=1S/C32H29NO2/c1-23-15-13-14-22-28(23)29(24(2)32(34)35-3)31(27-20-11-6-12-21-27)33-30(25-16-7-4-8-17-25)26-18-9-5-10-19-26/h4-22,29,31H,2H2,1,3H3/t29-,31-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate?
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate has a molecular weight of 459.59 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate is sourced from PubChem (CID 155931631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).