trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane

C40H49NO4Si — CID 89497128

IUPACtrimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
SMILESCC1=C(c2ccc(C#C[Si](C)(C)C)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C40H49NO4Si/c1-28-20-22-41(26-28)29(2)27-43-34-16-14-33(15-17-34)40-39(32-12-10-31(11-13-32)21-24-46(4,5)6)30(3)36-25-35(18-19-37(36)45-40)44-38-9-7-8-23-42-38/h10-19,25,28-29,38,40H,7-9,20,22-23,26-27H2,1-6H3/t28-,29+,38?,40?/m1/s1
InChIKeyMQZVGGRLHKXGFM-AFJCWPCOSA-N
MW635.92 g/mol
LogP8.99
Rot. Bonds8

About trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane

trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane (PubChem CID 89497128) has the molecular formula C40H49NO4Si and a molecular weight of 635.92 g/mol. Its IUPAC name is trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
PubChem CID89497128
Molecular FormulaC40H49NO4Si
Molecular Weight635.92 g/mol
Exact Mass635.34
IUPAC Nametrimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
SMILESCC1=C(c2ccc(C#C[Si](C)(C)C)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C40H49NO4Si/c1-28-20-22-41(26-28)29(2)27-43-34-16-14-33(15-17-34)40-39(32-12-10-31(11-13-32)21-24-46(4,5)6)30(3)36-25-35(18-19-37(36)45-40)44-38-9-7-8-23-42-38/h10-19,25,28-29,38,40H,7-9,20,22-23,26-27H2,1-6H3/t28-,29+,38?,40?/m1/s1
InChIKeyMQZVGGRLHKXGFM-AFJCWPCOSA-N
XLogP8.99
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane (CID 89497128) is trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane is CC1=C(c2ccc(C#C[Si](C)(C)C)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(OC3CCCCO3)cc21.
What is the InChIKey of trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane?
The InChIKey is MQZVGGRLHKXGFM-AFJCWPCOSA-N. The full InChI is InChI=1S/C40H49NO4Si/c1-28-20-22-41(26-28)29(2)27-43-34-16-14-33(15-17-34)40-39(32-12-10-31(11-13-32)21-24-46(4,5)6)30(3)36-25-35(18-19-37(36)45-40)44-38-9-7-8-23-42-38/h10-19,25,28-29,38,40H,7-9,20,22-23,26-27H2,1-6H3/t28-,29+,38?,40?/m1/s1.
What are the key properties of trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane?
trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane has a molecular weight of 635.92 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane is sourced from PubChem (CID 89497128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).