methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate

C26H27NO2 — CID 165177399

IUPACmethyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H27NO2/c1-18-5-11-21(12-6-18)24(17-25(28)29-4)27-26(22-13-7-19(2)8-14-22)23-15-9-20(3)10-16-23/h5-16,24H,17H2,1-4H3
InChIKeyZFQANVFYPSQNBT-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.75
Rot. Bonds6

About methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate

methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate (PubChem CID 165177399) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate
PubChem CID165177399
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Namemethyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H27NO2/c1-18-5-11-21(12-6-18)24(17-25(28)29-4)27-26(22-13-7-19(2)8-14-22)23-15-9-20(3)10-16-23/h5-16,24H,17H2,1-4H3
InChIKeyZFQANVFYPSQNBT-UHFFFAOYSA-N
XLogP5.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate (CID 165177399) is methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate is COC(=O)CC(N=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
The InChIKey is ZFQANVFYPSQNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-18-5-11-21(12-6-18)24(17-25(28)29-4)27-26(22-13-7-19(2)8-14-22)23-15-9-20(3)10-16-23/h5-16,24H,17H2,1-4H3.
What are the key properties of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate?
methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate has a molecular weight of 385.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 165177399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).