(2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one

C35H42ClNO2Si — CID 102104107

IUPAC(2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one
SMILESC/C(=C\CN1CCC[C@@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)CC/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClNO2Si/c1-28(14-11-12-19-33(38)29-21-23-32(36)24-22-29)25-27-37-26-13-20-34(37)35(39-40(2,3)4,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-10,12,15-19,21-25,34H,11,13-14,20,26-27H2,1-4H3/b19-12+,28-25+/t34-/m1/s1
InChIKeyQWCJSHPRYIWVAZ-QTPZLOSMSA-N
MW572.27 g/mol
LogP9.07
Rot. Bonds12

About (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one

(2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one (PubChem CID 102104107) has the molecular formula C35H42ClNO2Si and a molecular weight of 572.27 g/mol. Its IUPAC name is (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one.

Molecular Properties

Compound Name(2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one
PubChem CID102104107
Molecular FormulaC35H42ClNO2Si
Molecular Weight572.27 g/mol
Exact Mass571.27
IUPAC Name(2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one
SMILESC/C(=C\CN1CCC[C@@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)CC/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClNO2Si/c1-28(14-11-12-19-33(38)29-21-23-32(36)24-22-29)25-27-37-26-13-20-34(37)35(39-40(2,3)4,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-10,12,15-19,21-25,34H,11,13-14,20,26-27H2,1-4H3/b19-12+,28-25+/t34-/m1/s1
InChIKeyQWCJSHPRYIWVAZ-QTPZLOSMSA-N
XLogP9.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.27
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one?
The IUPAC name of (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one (CID 102104107) is (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one.
What is the SMILES notation for (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one?
The canonical SMILES for (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one is C/C(=C\CN1CCC[C@@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)CC/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one?
The InChIKey is QWCJSHPRYIWVAZ-QTPZLOSMSA-N. The full InChI is InChI=1S/C35H42ClNO2Si/c1-28(14-11-12-19-33(38)29-21-23-32(36)24-22-29)25-27-37-26-13-20-34(37)35(39-40(2,3)4,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-10,12,15-19,21-25,34H,11,13-14,20,26-27H2,1-4H3/b19-12+,28-25+/t34-/m1/s1.
What are the key properties of (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one?
(2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one has a molecular weight of 572.27 g/mol, XLogP of 9.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-(4-chlorophenyl)-8-[(2R)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-6-methylocta-2,6-dien-1-one is sourced from PubChem (CID 102104107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).