CID 44583320

C36H29Cl2NO2 — CID 44583320

IUPAC—
SMILESO=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C36H29Cl2NO2/c37-26-15-11-22(12-16-26)21-25-7-3-19-35(33(25)40)32(24-13-17-27(38)18-14-24)30-10-4-20-39(30)36(35)29-9-2-6-23-5-1-8-28(31(23)29)34(36)41/h1-2,5-6,8-9,11-18,21,30,32H,3-4,7,10,19-20H2/b25-21+/t30-,32-,35-,36-/m0/s1
InChIKeyZHLUVZLBVXFTAL-LKDLBOPUSA-N
MW578.54 g/mol
LogP8.62
Rot. Bonds2

About CID 44583320

CID 44583320 (PubChem CID 44583320) has the molecular formula C36H29Cl2NO2 and a molecular weight of 578.54 g/mol.

Molecular Properties

Compound NameCID 44583320
PubChem CID44583320
Molecular FormulaC36H29Cl2NO2
Molecular Weight578.54 g/mol
Exact Mass577.16
IUPAC Name—
SMILESO=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C36H29Cl2NO2/c37-26-15-11-22(12-16-26)21-25-7-3-19-35(33(25)40)32(24-13-17-27(38)18-14-24)30-10-4-20-39(30)36(35)29-9-2-6-23-5-1-8-28(31(23)29)34(36)41/h1-2,5-6,8-9,11-18,21,30,32H,3-4,7,10,19-20H2/b25-21+/t30-,32-,35-,36-/m0/s1
InChIKeyZHLUVZLBVXFTAL-LKDLBOPUSA-N
XLogP8.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 44583320?
The IUPAC name of CID 44583320 (CID 44583320) is not available.
What is the SMILES notation for CID 44583320?
The canonical SMILES for CID 44583320 is O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O.
What is the InChIKey of CID 44583320?
The InChIKey is ZHLUVZLBVXFTAL-LKDLBOPUSA-N. The full InChI is InChI=1S/C36H29Cl2NO2/c37-26-15-11-22(12-16-26)21-25-7-3-19-35(33(25)40)32(24-13-17-27(38)18-14-24)30-10-4-20-39(30)36(35)29-9-2-6-23-5-1-8-28(31(23)29)34(36)41/h1-2,5-6,8-9,11-18,21,30,32H,3-4,7,10,19-20H2/b25-21+/t30-,32-,35-,36-/m0/s1.
What are the key properties of CID 44583320?
CID 44583320 has a molecular weight of 578.54 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44583320 is sourced from PubChem (CID 44583320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).