ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate

C32H31NO2 — CID 166517424

IUPACethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C32H31NO2/c1-4-35-30(34)23-32(28-19-15-24(2)16-20-28,29-21-17-25(3)18-22-29)33-31(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-22H,4,23H2,1-3H3
InChIKeyPIVSLISLEUNWCJ-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.04
Rot. Bonds8

About ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate

ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate (PubChem CID 166517424) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate
PubChem CID166517424
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Nameethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C32H31NO2/c1-4-35-30(34)23-32(28-19-15-24(2)16-20-28,29-21-17-25(3)18-22-29)33-31(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-22H,4,23H2,1-3H3
InChIKeyPIVSLISLEUNWCJ-UHFFFAOYSA-N
XLogP7.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.04
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 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate (CID 166517424) is ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate is CCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate?
The InChIKey is PIVSLISLEUNWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-4-35-30(34)23-32(28-19-15-24(2)16-20-28,29-21-17-25(3)18-22-29)33-31(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-22H,4,23H2,1-3H3.
What are the key properties of ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate?
ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate has a molecular weight of 461.61 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylideneamino)-3,3-bis(4-methylphenyl)propanoate is sourced from PubChem (CID 166517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).