CID 142843028

C27H35F2NO3Si- — CID 142843028

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O[Si-](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H35F2NO3Si/c1-26(2,3)32-25(31)30-17-19(22-16-20(28)12-13-23(22)29)15-24(30)18-10-9-11-21(14-18)33-34(7,8)27(4,5)6/h9-16,24H,17H2,1-8H3/q-1
InChIKeyOIEQQVCZUIYYLR-UHFFFAOYSA-N
MW487.66 g/mol
LogP7.72
Rot. Bonds4

About CID 142843028

CID 142843028 (PubChem CID 142843028) has the molecular formula C27H35F2NO3Si- and a molecular weight of 487.66 g/mol.

Molecular Properties

Compound NameCID 142843028
PubChem CID142843028
Molecular FormulaC27H35F2NO3Si-
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O[Si-](C)(C)C(C)(C)C)c1
InChIInChI=1S/C27H35F2NO3Si/c1-26(2,3)32-25(31)30-17-19(22-16-20(28)12-13-23(22)29)15-24(30)18-10-9-11-21(14-18)33-34(7,8)27(4,5)6/h9-16,24H,17H2,1-8H3/q-1
InChIKeyOIEQQVCZUIYYLR-UHFFFAOYSA-N
XLogP7.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 142843028?
The IUPAC name of CID 142843028 (CID 142843028) is not available.
What is the SMILES notation for CID 142843028?
The canonical SMILES for CID 142843028 is CC(C)(C)OC(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O[Si-](C)(C)C(C)(C)C)c1.
What is the InChIKey of CID 142843028?
The InChIKey is OIEQQVCZUIYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO3Si/c1-26(2,3)32-25(31)30-17-19(22-16-20(28)12-13-23(22)29)15-24(30)18-10-9-11-21(14-18)33-34(7,8)27(4,5)6/h9-16,24H,17H2,1-8H3/q-1.
What are the key properties of CID 142843028?
CID 142843028 has a molecular weight of 487.66 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142843028 is sourced from PubChem (CID 142843028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).