ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate

C24H21ClFNO2 — CID 58222093

IUPACethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClFNO2/c1-2-29-24(28)22(15-19-13-14-20(25)16-21(19)26)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,22H,2,15H2,1H3
InChIKeyUTPJOETVCVHWSE-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.49
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate (PubChem CID 58222093) has the molecular formula C24H21ClFNO2 and a molecular weight of 409.89 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate
PubChem CID58222093
Molecular FormulaC24H21ClFNO2
Molecular Weight409.89 g/mol
Exact Mass409.12
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClFNO2/c1-2-29-24(28)22(15-19-13-14-20(25)16-21(19)26)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,22H,2,15H2,1H3
InChIKeyUTPJOETVCVHWSE-UHFFFAOYSA-N
XLogP5.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.49
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 ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate (CID 58222093) is ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate?
The InChIKey is UTPJOETVCVHWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO2/c1-2-29-24(28)22(15-19-13-14-20(25)16-21(19)26)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,22H,2,15H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate has a molecular weight of 409.89 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate is sourced from PubChem (CID 58222093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).