CID 58197685

C28H28ClN3O — CID 58197685

IUPAC—
SMILESCc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1
InChIInChI=1S/C28H28ClN3O/c1-18-13-23(15-24(29)14-18)21-7-8-22-17-27(11-9-19-5-3-4-6-20(19)10-12-27)28(25(22)16-21)31-26(30)32(2)33-28/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
InChIKeyPYYGRJMNUDNNDY-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.78
Rot. Bonds1

About CID 58197685

CID 58197685 (PubChem CID 58197685) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol.

Molecular Properties

Compound NameCID 58197685
PubChem CID58197685
Molecular FormulaC28H28ClN3O
Molecular Weight458.01 g/mol
Exact Mass457.19
IUPAC Name—
SMILESCc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1
InChIInChI=1S/C28H28ClN3O/c1-18-13-23(15-24(29)14-18)21-7-8-22-17-27(11-9-19-5-3-4-6-20(19)10-12-27)28(25(22)16-21)31-26(30)32(2)33-28/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
InChIKeyPYYGRJMNUDNNDY-UHFFFAOYSA-N
XLogP5.78
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197685?
The IUPAC name of CID 58197685 (CID 58197685) is not available.
What is the SMILES notation for CID 58197685?
The canonical SMILES for CID 58197685 is Cc1cc(Cl)cc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4CC2)C3)c1.
What is the InChIKey of CID 58197685?
The InChIKey is PYYGRJMNUDNNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-18-13-23(15-24(29)14-18)21-7-8-22-17-27(11-9-19-5-3-4-6-20(19)10-12-27)28(25(22)16-21)31-26(30)32(2)33-28/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31).
What are the key properties of CID 58197685?
CID 58197685 has a molecular weight of 458.01 g/mol, XLogP of 5.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197685 is sourced from PubChem (CID 58197685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).