CID 163742347

C24H18ClIN3O2- — CID 163742347

IUPAC—
SMILESC=C1C(Cl)=C(NCc2ccc(C(=O)NC3=C[I-]C=CN=C3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H18ClIN3O2/c1-15-19-4-2-3-5-20(19)23(30)22(21(15)25)28-13-16-6-8-17(9-7-16)24(31)29-18-12-26-10-11-27-14-18/h2-12,14,28H,1,13H2,(H,29,31)/q-1
InChIKeyAHTVMBQTVPIIPN-UHFFFAOYSA-N
MW542.78 g/mol
LogP1.35
Rot. Bonds5

About CID 163742347

CID 163742347 (PubChem CID 163742347) has the molecular formula C24H18ClIN3O2- and a molecular weight of 542.78 g/mol.

Molecular Properties

Compound NameCID 163742347
PubChem CID163742347
Molecular FormulaC24H18ClIN3O2-
Molecular Weight542.78 g/mol
Exact Mass542.01
IUPAC Name—
SMILESC=C1C(Cl)=C(NCc2ccc(C(=O)NC3=C[I-]C=CN=C3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H18ClIN3O2/c1-15-19-4-2-3-5-20(19)23(30)22(21(15)25)28-13-16-6-8-17(9-7-16)24(31)29-18-12-26-10-11-27-14-18/h2-12,14,28H,1,13H2,(H,29,31)/q-1
InChIKeyAHTVMBQTVPIIPN-UHFFFAOYSA-N
XLogP1.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163742347?
The IUPAC name of CID 163742347 (CID 163742347) is not available.
What is the SMILES notation for CID 163742347?
The canonical SMILES for CID 163742347 is C=C1C(Cl)=C(NCc2ccc(C(=O)NC3=C[I-]C=CN=C3)cc2)C(=O)c2ccccc21.
What is the InChIKey of CID 163742347?
The InChIKey is AHTVMBQTVPIIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClIN3O2/c1-15-19-4-2-3-5-20(19)23(30)22(21(15)25)28-13-16-6-8-17(9-7-16)24(31)29-18-12-26-10-11-27-14-18/h2-12,14,28H,1,13H2,(H,29,31)/q-1.
What are the key properties of CID 163742347?
CID 163742347 has a molecular weight of 542.78 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163742347 is sourced from PubChem (CID 163742347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).