CID 58198128

C28H28ClN3O2 — CID 58198128

IUPAC—
SMILESCOc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1
InChIInChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
InChIKeySAFZOGOCRZPGNW-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.48
Rot. Bonds2

About CID 58198128

CID 58198128 (PubChem CID 58198128) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol.

Molecular Properties

Compound NameCID 58198128
PubChem CID58198128
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name—
SMILESCOc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1
InChIInChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
InChIKeySAFZOGOCRZPGNW-UHFFFAOYSA-N
XLogP5.48
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58198128?
The IUPAC name of CID 58198128 (CID 58198128) is not available.
What is the SMILES notation for CID 58198128?
The canonical SMILES for CID 58198128 is COc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1.
What is the InChIKey of CID 58198128?
The InChIKey is SAFZOGOCRZPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31).
What are the key properties of CID 58198128?
CID 58198128 has a molecular weight of 474.00 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198128 is sourced from PubChem (CID 58198128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).