(5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one

C32H53F2NO2Si — CID 90746183

IUPAC(5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
SMILESCCCCC(CCCC)(CCCC)[Si](C)(CCCC)OC(C=C[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1
InChIInChI=1S/C32H53F2NO2Si/c1-6-10-23-31(24-11-7-2,25-12-8-3)38(5,26-13-9-4)37-29(21-19-28-20-22-30(36)35-28)32(33,34)27-17-15-14-16-18-27/h14-19,21,28-29H,6-13,20,22-26H2,1-5H3,(H,35,36)/t28-,29?,38?/m0/s1
InChIKeyHZLSAVFWMQSGHS-WAMDRVEESA-N
MW549.86 g/mol
LogP9.68
Rot. Bonds19

About (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one

(5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one (PubChem CID 90746183) has the molecular formula C32H53F2NO2Si and a molecular weight of 549.86 g/mol. Its IUPAC name is (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
PubChem CID90746183
Molecular FormulaC32H53F2NO2Si
Molecular Weight549.86 g/mol
Exact Mass549.38
IUPAC Name(5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
SMILESCCCCC(CCCC)(CCCC)[Si](C)(CCCC)OC(C=C[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1
InChIInChI=1S/C32H53F2NO2Si/c1-6-10-23-31(24-11-7-2,25-12-8-3)38(5,26-13-9-4)37-29(21-19-28-20-22-30(36)35-28)32(33,34)27-17-15-14-16-18-27/h14-19,21,28-29H,6-13,20,22-26H2,1-5H3,(H,35,36)/t28-,29?,38?/m0/s1
InChIKeyHZLSAVFWMQSGHS-WAMDRVEESA-N
XLogP9.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.86
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one (CID 90746183) is (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one is CCCCC(CCCC)(CCCC)[Si](C)(CCCC)OC(C=C[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1.
What is the InChIKey of (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
The InChIKey is HZLSAVFWMQSGHS-WAMDRVEESA-N. The full InChI is InChI=1S/C32H53F2NO2Si/c1-6-10-23-31(24-11-7-2,25-12-8-3)38(5,26-13-9-4)37-29(21-19-28-20-22-30(36)35-28)32(33,34)27-17-15-14-16-18-27/h14-19,21,28-29H,6-13,20,22-26H2,1-5H3,(H,35,36)/t28-,29?,38?/m0/s1.
What are the key properties of (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
(5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one has a molecular weight of 549.86 g/mol, XLogP of 9.68, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[butyl-(5-butylnonan-5-yl)-methylsilyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 90746183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).