methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate

C37H31NO2 — CID 155931346

IUPACmethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H31NO2/c1-27(37(39)40-2)34(30-17-9-4-10-18-30)36(33-25-23-29(24-26-33)28-15-7-3-8-16-28)38-35(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26,34,36H,1H2,2H3/t34-,36-/m0/s1
InChIKeyMBPWLRRTFVBBLW-GIWKVKTRSA-N
MW521.66 g/mol
LogP8.45
Rot. Bonds9

About methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate

methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate (PubChem CID 155931346) has the molecular formula C37H31NO2 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate
PubChem CID155931346
Molecular FormulaC37H31NO2
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC Namemethyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H31NO2/c1-27(37(39)40-2)34(30-17-9-4-10-18-30)36(33-25-23-29(24-26-33)28-15-7-3-8-16-28)38-35(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26,34,36H,1H2,2H3/t34-,36-/m0/s1
InChIKeyMBPWLRRTFVBBLW-GIWKVKTRSA-N
XLogP8.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 58.45
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 (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-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 3-((diphenylmethylene)amino)-2,3-diphenylpropanoate
CID 164888102
Methyl 3-([1,1'-biphenyl]-4-yl)-3-((diphenylmethylene)amino)-2,2-dimethylpropanoate
CID 164888114
Methyl 1-([1,1'-biphenyl]-4-yl((diphenylmethylene)amino)methyl)cyclohexane-1-carboxylate
CID 164888116
Methyl 4-((diphenylmethylene)amino)-4-phenylbutanoate
CID 164888119
methyl 2-[(R)-(benzhydrylideneamino)-(4-fluorophenyl)methyl]prop-2-enoate
CID 101553551

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate?
The IUPAC name of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate (CID 155931346) is methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate?
The InChIKey is MBPWLRRTFVBBLW-GIWKVKTRSA-N. The full InChI is InChI=1S/C37H31NO2/c1-27(37(39)40-2)34(30-17-9-4-10-18-30)36(33-25-23-29(24-26-33)28-15-7-3-8-16-28)38-35(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26,34,36H,1H2,2H3/t34-,36-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate?
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-(4-phenylphenyl)butanoate has a molecular weight of 521.66 g/mol, XLogP of 8.45, 9 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-phenyl-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 155931346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).