CID 44583241

C34H27Cl2NO2 — CID 44583241

IUPAC—
SMILESCN1C[C@H](c2ccccc2Cl)[C@]2(CCC/C(=C\c3ccccc3Cl)C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C34H27Cl2NO2/c1-37-20-27(24-13-3-5-17-29(24)36)33(18-8-12-23(31(33)38)19-22-9-2-4-16-28(22)35)34(37)26-15-7-11-21-10-6-14-25(30(21)26)32(34)39/h2-7,9-11,13-17,19,27H,8,12,18,20H2,1H3/b23-19+/t27-,33+,34+/m1/s1
InChIKeyCLDBAYKSLOQJMU-GBKFODBDSA-N
MW552.50 g/mol
LogP8.09
Rot. Bonds2

About CID 44583241

CID 44583241 (PubChem CID 44583241) has the molecular formula C34H27Cl2NO2 and a molecular weight of 552.50 g/mol.

Molecular Properties

Compound NameCID 44583241
PubChem CID44583241
Molecular FormulaC34H27Cl2NO2
Molecular Weight552.50 g/mol
Exact Mass551.14
IUPAC Name—
SMILESCN1C[C@H](c2ccccc2Cl)[C@]2(CCC/C(=C\c3ccccc3Cl)C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C34H27Cl2NO2/c1-37-20-27(24-13-3-5-17-29(24)36)33(18-8-12-23(31(33)38)19-22-9-2-4-16-28(22)35)34(37)26-15-7-11-21-10-6-14-25(30(21)26)32(34)39/h2-7,9-11,13-17,19,27H,8,12,18,20H2,1H3/b23-19+/t27-,33+,34+/m1/s1
InChIKeyCLDBAYKSLOQJMU-GBKFODBDSA-N
XLogP8.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 58.09
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 44583241?
The IUPAC name of CID 44583241 (CID 44583241) is not available.
What is the SMILES notation for CID 44583241?
The canonical SMILES for CID 44583241 is CN1C[C@H](c2ccccc2Cl)[C@]2(CCC/C(=C\c3ccccc3Cl)C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 44583241?
The InChIKey is CLDBAYKSLOQJMU-GBKFODBDSA-N. The full InChI is InChI=1S/C34H27Cl2NO2/c1-37-20-27(24-13-3-5-17-29(24)36)33(18-8-12-23(31(33)38)19-22-9-2-4-16-28(22)35)34(37)26-15-7-11-21-10-6-14-25(30(21)26)32(34)39/h2-7,9-11,13-17,19,27H,8,12,18,20H2,1H3/b23-19+/t27-,33+,34+/m1/s1.
What are the key properties of CID 44583241?
CID 44583241 has a molecular weight of 552.50 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44583241 is sourced from PubChem (CID 44583241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).