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

C25H24FNO2 — CID 165177406

IUPACmethyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H24FNO2/c1-17-4-8-20(9-5-17)25(21-10-6-18(2)7-11-21)27-23(16-24(28)29-3)19-12-14-22(26)15-13-19/h4-15,23H,16H2,1-3H3
InChIKeyODJJYQOPRHKCHA-UHFFFAOYSA-N
MW389.47 g/mol
LogP5.58
Rot. Bonds6

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

methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate (PubChem CID 165177406) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
PubChem CID165177406
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Namemethyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(N=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H24FNO2/c1-17-4-8-20(9-5-17)25(21-10-6-18(2)7-11-21)27-23(16-24(28)29-3)19-12-14-22(26)15-13-19/h4-15,23H,16H2,1-3H3
InChIKeyODJJYQOPRHKCHA-UHFFFAOYSA-N
XLogP5.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.58
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-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate (CID 165177406) is methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(N=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is ODJJYQOPRHKCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2/c1-17-4-8-20(9-5-17)25(21-10-6-18(2)7-11-21)27-23(16-24(28)29-3)19-12-14-22(26)15-13-19/h4-15,23H,16H2,1-3H3.
What are the key properties of methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
methyl 3-[bis(4-methylphenyl)methylideneamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 389.47 g/mol, XLogP of 5.58, 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-fluorophenyl)propanoate is sourced from PubChem (CID 165177406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).