methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate

C31H27NO2 — CID 102338654

IUPACmethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO2/c1-23(31(33)34-2)28(24-15-7-3-8-16-24)30(27-21-13-6-14-22-27)32-29(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,30H,1H2,2H3/t28-,30-/m0/s1
InChIKeyOXACKEVTVZBSMH-JDXGNMNLSA-N
MW445.56 g/mol
LogP6.78
Rot. Bonds8

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

methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate (PubChem CID 102338654) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate
PubChem CID102338654
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO2/c1-23(31(33)34-2)28(24-15-7-3-8-16-24)30(27-21-13-6-14-22-27)32-29(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,30H,1H2,2H3/t28-,30-/m0/s1
InChIKeyOXACKEVTVZBSMH-JDXGNMNLSA-N
XLogP6.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.78
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 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate
CID 123852456
CID 13859526
CID 13859526
Ethyl 2,4,6-triphenyl-3,4-dihydropyridine-5-carboxylate
CID 91171110
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)-2-methylidene-3-(2-methylphenyl)-4-phenylbutanoate
CID 155931631
methyl (3R,4R)-4-(benzhydrylideneamino)-3-(3-chlorophenyl)-2-methylidene-4-phenylbutanoate
CID 155931632
Methyl 2-((diphenylmethylene)amino)-2-methyl-3,3-diphenylpropanoate
CID 162639846

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate?
The IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate (CID 102338654) is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate.
What is the SMILES notation for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate?
The canonical SMILES for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate?
The InChIKey is OXACKEVTVZBSMH-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H27NO2/c1-23(31(33)34-2)28(24-15-7-3-8-16-24)30(27-21-13-6-14-22-27)32-29(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,30H,1H2,2H3/t28-,30-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate?
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3,4-diphenylbutanoate has a molecular weight of 445.56 g/mol, XLogP of 6.78, 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-3,4-diphenylbutanoate is sourced from PubChem (CID 102338654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).