diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate

C32H30N2O4 — CID 19429838

IUPACdiethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C32H30N2O4/c1-3-37-30(35)28(31(36)38-4-2)23-27-21-14-22-29(33-27)34-32(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-23H,3-4H2,1-2H3,(H,33,34)
InChIKeyCFCLEUDDSVXRKN-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.00
Rot. Bonds10

About diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate

diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate (PubChem CID 19429838) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate
PubChem CID19429838
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Namediethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C32H30N2O4/c1-3-37-30(35)28(31(36)38-4-2)23-27-21-14-22-29(33-27)34-32(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-23H,3-4H2,1-2H3,(H,33,34)
InChIKeyCFCLEUDDSVXRKN-UHFFFAOYSA-N
XLogP6.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate (CID 19429838) is diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate is CCOC(=O)C(=Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate?
The InChIKey is CFCLEUDDSVXRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-3-37-30(35)28(31(36)38-4-2)23-27-21-14-22-29(33-27)34-32(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-23H,3-4H2,1-2H3,(H,33,34).
What are the key properties of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate?
diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate has a molecular weight of 506.60 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate is sourced from PubChem (CID 19429838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).