methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate

C37H33NO5 — CID 22120490

IUPACmethyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate
SMILESCOC(=O)c1ccc(C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H33NO5/c1-41-35(39)30-24-22-29(23-25-30)34(38-36(40)42-26-28-14-6-2-7-15-28)27-43-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,34H,26-27H2,1H3,(H,38,40)
InChIKeyVQNCZKRZLBRMGQ-UHFFFAOYSA-N
MW571.67 g/mol
LogP7.45
Rot. Bonds11

About methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate

methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate (PubChem CID 22120490) has the molecular formula C37H33NO5 and a molecular weight of 571.67 g/mol. Its IUPAC name is methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate
PubChem CID22120490
Molecular FormulaC37H33NO5
Molecular Weight571.67 g/mol
Exact Mass571.24
IUPAC Namemethyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate
SMILESCOC(=O)c1ccc(C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H33NO5/c1-41-35(39)30-24-22-29(23-25-30)34(38-36(40)42-26-28-14-6-2-7-15-28)27-43-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,34H,26-27H2,1H3,(H,38,40)
InChIKeyVQNCZKRZLBRMGQ-UHFFFAOYSA-N
XLogP7.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate?
The IUPAC name of methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate (CID 22120490) is methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate?
The canonical SMILES for methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate is COC(=O)c1ccc(C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate?
The InChIKey is VQNCZKRZLBRMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33NO5/c1-41-35(39)30-24-22-29(23-25-30)34(38-36(40)42-26-28-14-6-2-7-15-28)27-43-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,34H,26-27H2,1H3,(H,38,40).
What are the key properties of methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate?
methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate has a molecular weight of 571.67 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(phenylmethoxycarbonylamino)-2-trityloxyethyl]benzoate is sourced from PubChem (CID 22120490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).