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

C25H24ClNO2 — CID 58222080

IUPACethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClNO2/c1-3-29-25(28)23(17-21-14-15-22(26)16-18(21)2)27-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,3,17H2,1-2H3
InChIKeyLEHJFZPGQAORQS-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.66
Rot. Bonds7

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

ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate (PubChem CID 58222080) has the molecular formula C25H24ClNO2 and a molecular weight of 405.93 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate
PubChem CID58222080
Molecular FormulaC25H24ClNO2
Molecular Weight405.93 g/mol
Exact Mass405.15
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClNO2/c1-3-29-25(28)23(17-21-14-15-22(26)16-18(21)2)27-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,3,17H2,1-2H3
InChIKeyLEHJFZPGQAORQS-UHFFFAOYSA-N
XLogP5.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.66
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-methylphenyl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate (CID 58222080) is ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate?
The InChIKey is LEHJFZPGQAORQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO2/c1-3-29-25(28)23(17-21-14-15-22(26)16-18(21)2)27-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,3,17H2,1-2H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-methylphenyl)propanoate has a molecular weight of 405.93 g/mol, XLogP of 5.66, 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-methylphenyl)propanoate is sourced from PubChem (CID 58222080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).