4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C39H39Cl2N3O3Si — CID 18321794

IUPAC4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2Cl)cc1
InChIInChI=1S/C39H39Cl2N3O3Si/c1-39(2,3)48(31-13-7-5-8-14-31,32-15-9-6-10-16-32)47-27-33-34(40)22-23-35(37(33)41)44-25-11-12-30(44)26-43-36(45)24-19-28-17-20-29(21-18-28)38(46)42-4/h5-25H,26-27H2,1-4H3,(H,42,46)(H,43,45)/b24-19+
InChIKeyRNTBNBCVRMHOHW-LYBHJNIJSA-N
MW696.75 g/mol
LogP7.55
Rot. Bonds11

About 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 18321794) has the molecular formula C39H39Cl2N3O3Si and a molecular weight of 696.75 g/mol. Its IUPAC name is 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID18321794
Molecular FormulaC39H39Cl2N3O3Si
Molecular Weight696.75 g/mol
Exact Mass695.21
IUPAC Name4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2Cl)cc1
InChIInChI=1S/C39H39Cl2N3O3Si/c1-39(2,3)48(31-13-7-5-8-14-31,32-15-9-6-10-16-32)47-27-33-34(40)22-23-35(37(33)41)44-25-11-12-30(44)26-43-36(45)24-19-28-17-20-29(21-18-28)38(46)42-4/h5-25H,26-27H2,1-4H3,(H,42,46)(H,43,45)/b24-19+
InChIKeyRNTBNBCVRMHOHW-LYBHJNIJSA-N
XLogP7.55
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 18321794) is 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2Cl)cc1.
What is the InChIKey of 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is RNTBNBCVRMHOHW-LYBHJNIJSA-N. The full InChI is InChI=1S/C39H39Cl2N3O3Si/c1-39(2,3)48(31-13-7-5-8-14-31,32-15-9-6-10-16-32)47-27-33-34(40)22-23-35(37(33)41)44-25-11-12-30(44)26-43-36(45)24-19-28-17-20-29(21-18-28)38(46)42-4/h5-25H,26-27H2,1-4H3,(H,42,46)(H,43,45)/b24-19+.
What are the key properties of 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 696.75 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 18321794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).