2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one

C25H35NO5Si — CID 59562362

IUPAC2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one
SMILESCCO[Si](CCCNCc1ccc(C2CC(=O)c3ccccc3O2)cc1)(OCC)OCC
InChIInChI=1S/C25H35NO5Si/c1-4-28-32(29-5-2,30-6-3)17-9-16-26-19-20-12-14-21(15-13-20)25-18-23(27)22-10-7-8-11-24(22)31-25/h7-8,10-15,25-26H,4-6,9,16-19H2,1-3H3
InChIKeyBOIOBGOFGYWVMP-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.92
Rot. Bonds13

About 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one

2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one (PubChem CID 59562362) has the molecular formula C25H35NO5Si and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one
PubChem CID59562362
Molecular FormulaC25H35NO5Si
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one
SMILESCCO[Si](CCCNCc1ccc(C2CC(=O)c3ccccc3O2)cc1)(OCC)OCC
InChIInChI=1S/C25H35NO5Si/c1-4-28-32(29-5-2,30-6-3)17-9-16-26-19-20-12-14-21(15-13-20)25-18-23(27)22-10-7-8-11-24(22)31-25/h7-8,10-15,25-26H,4-6,9,16-19H2,1-3H3
InChIKeyBOIOBGOFGYWVMP-UHFFFAOYSA-N
XLogP4.92
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one (CID 59562362) is 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one is CCO[Si](CCCNCc1ccc(C2CC(=O)c3ccccc3O2)cc1)(OCC)OCC.
What is the InChIKey of 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is BOIOBGOFGYWVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5Si/c1-4-28-32(29-5-2,30-6-3)17-9-16-26-19-20-12-14-21(15-13-20)25-18-23(27)22-10-7-8-11-24(22)31-25/h7-8,10-15,25-26H,4-6,9,16-19H2,1-3H3.
What are the key properties of 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one?
2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 457.64 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-triethoxysilylpropylamino)methyl]phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 59562362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).