CID 69352573

C37H48ClN2O7Si — CID 69352573

IUPAC—
SMILESCCOC(=O)CCC(=O)N(c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1)C(O[Si](C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H48ClN2O7Si/c1-10-44-33(42)21-20-32(41)40(34(47-48(8)9)26-14-16-27(17-15-26)36(2,3)4)30-19-18-28(38)23-31(30)45-29-13-11-12-25(22-29)24-39-35(43)46-37(5,6)7/h11-19,22-23,34H,10,20-21,24H2,1-9H3,(H,39,43)
InChIKeyVFCDCUQKWQGZCI-UHFFFAOYSA-N
MW696.34 g/mol
LogP9.10
Rot. Bonds13

About CID 69352573

CID 69352573 (PubChem CID 69352573) has the molecular formula C37H48ClN2O7Si and a molecular weight of 696.34 g/mol.

Molecular Properties

Compound NameCID 69352573
PubChem CID69352573
Molecular FormulaC37H48ClN2O7Si
Molecular Weight696.34 g/mol
Exact Mass695.29
IUPAC Name—
SMILESCCOC(=O)CCC(=O)N(c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1)C(O[Si](C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H48ClN2O7Si/c1-10-44-33(42)21-20-32(41)40(34(47-48(8)9)26-14-16-27(17-15-26)36(2,3)4)30-19-18-28(38)23-31(30)45-29-13-11-12-25(22-29)24-39-35(43)46-37(5,6)7/h11-19,22-23,34H,10,20-21,24H2,1-9H3,(H,39,43)
InChIKeyVFCDCUQKWQGZCI-UHFFFAOYSA-N
XLogP9.10
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.34
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 69352573?
The IUPAC name of CID 69352573 (CID 69352573) is not available.
What is the SMILES notation for CID 69352573?
The canonical SMILES for CID 69352573 is CCOC(=O)CCC(=O)N(c1ccc(Cl)cc1Oc1cccc(CNC(=O)OC(C)(C)C)c1)C(O[Si](C)C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of CID 69352573?
The InChIKey is VFCDCUQKWQGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClN2O7Si/c1-10-44-33(42)21-20-32(41)40(34(47-48(8)9)26-14-16-27(17-15-26)36(2,3)4)30-19-18-28(38)23-31(30)45-29-13-11-12-25(22-29)24-39-35(43)46-37(5,6)7/h11-19,22-23,34H,10,20-21,24H2,1-9H3,(H,39,43).
What are the key properties of CID 69352573?
CID 69352573 has a molecular weight of 696.34 g/mol, XLogP of 9.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69352573 is sourced from PubChem (CID 69352573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).