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

C39H40ClN3O3Si — CID 54034417

IUPAC4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc1
InChIInChI=1S/C39H40ClN3O3Si/c1-39(2,3)47(34-13-7-5-8-14-34,35-15-9-6-10-16-35)46-28-31-26-32(22-23-36(31)40)43-25-11-12-33(43)27-42-37(44)24-19-29-17-20-30(21-18-29)38(45)41-4/h5-26H,27-28H2,1-4H3,(H,41,45)(H,42,44)
InChIKeyLHWUXOXCJZGDOP-UHFFFAOYSA-N
MW662.31 g/mol
LogP6.90
Rot. Bonds11

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

4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 54034417) has the molecular formula C39H40ClN3O3Si and a molecular weight of 662.31 g/mol. Its IUPAC name is 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID54034417
Molecular FormulaC39H40ClN3O3Si
Molecular Weight662.31 g/mol
Exact Mass661.25
IUPAC Name4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc1
InChIInChI=1S/C39H40ClN3O3Si/c1-39(2,3)47(34-13-7-5-8-14-34,35-15-9-6-10-16-35)46-28-31-26-32(22-23-36(31)40)43-25-11-12-33(43)27-42-37(44)24-19-29-17-20-30(21-18-29)38(45)41-4/h5-26H,27-28H2,1-4H3,(H,41,45)(H,42,44)
InChIKeyLHWUXOXCJZGDOP-UHFFFAOYSA-N
XLogP6.90
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.31
LogP ≤ 56.90
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-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 54034417) is 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc1.
What is the InChIKey of 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is LHWUXOXCJZGDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN3O3Si/c1-39(2,3)47(34-13-7-5-8-14-34,35-15-9-6-10-16-35)46-28-31-26-32(22-23-36(31)40)43-25-11-12-33(43)27-42-37(44)24-19-29-17-20-30(21-18-29)38(45)41-4/h5-26H,27-28H2,1-4H3,(H,41,45)(H,42,44).
What are the key properties of 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 662.31 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 54034417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).