diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate

C29H31NO7 — CID 135221190

IUPACdiethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)(NC=O)C(=O)OCC
InChIInChI=1S/C29H31NO7/c1-3-34-27(32)29(30-21-31,28(33)35-4-2)18-24-15-25(36-19-22-11-7-5-8-12-22)17-26(16-24)37-20-23-13-9-6-10-14-23/h5-17,21H,3-4,18-20H2,1-2H3,(H,30,31)
InChIKeyUXQGNOHNSOXZOG-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.00
Rot. Bonds14

About diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate

diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate (PubChem CID 135221190) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate
PubChem CID135221190
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Namediethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)(NC=O)C(=O)OCC
InChIInChI=1S/C29H31NO7/c1-3-34-27(32)29(30-21-31,28(33)35-4-2)18-24-15-25(36-19-22-11-7-5-8-12-22)17-26(16-24)37-20-23-13-9-6-10-14-23/h5-17,21H,3-4,18-20H2,1-2H3,(H,30,31)
InChIKeyUXQGNOHNSOXZOG-UHFFFAOYSA-N
XLogP4.00
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate (CID 135221190) is diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate is CCOC(=O)C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate?
The InChIKey is UXQGNOHNSOXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-3-34-27(32)29(30-21-31,28(33)35-4-2)18-24-15-25(36-19-22-11-7-5-8-12-22)17-26(16-24)37-20-23-13-9-6-10-14-23/h5-17,21H,3-4,18-20H2,1-2H3,(H,30,31).
What are the key properties of diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate?
diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate has a molecular weight of 505.57 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methyl]-2-formamidopropanedioate is sourced from PubChem (CID 135221190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).