CID 139218131

C24H17ClN2O4 — CID 139218131

IUPAC—
SMILESCN1C[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C24H17ClN2O4/c1-27-12-17(19-7-4-10-31-19)23(20(28)14-5-2-3-6-15(14)21(23)29)24(27)16-11-13(25)8-9-18(16)26-22(24)30/h2-11,17H,12H2,1H3,(H,26,30)/t17-,24-/m1/s1
InChIKeyRYQDNUGZEWJXIP-MZNJEOGPSA-N
MW432.86 g/mol
LogP3.88
Rot. Bonds1

About CID 139218131

CID 139218131 (PubChem CID 139218131) has the molecular formula C24H17ClN2O4 and a molecular weight of 432.86 g/mol.

Molecular Properties

Compound NameCID 139218131
PubChem CID139218131
Molecular FormulaC24H17ClN2O4
Molecular Weight432.86 g/mol
Exact Mass432.09
IUPAC Name—
SMILESCN1C[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C24H17ClN2O4/c1-27-12-17(19-7-4-10-31-19)23(20(28)14-5-2-3-6-15(14)21(23)29)24(27)16-11-13(25)8-9-18(16)26-22(24)30/h2-11,17H,12H2,1H3,(H,26,30)/t17-,24-/m1/s1
InChIKeyRYQDNUGZEWJXIP-MZNJEOGPSA-N
XLogP3.88
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139218131?
The IUPAC name of CID 139218131 (CID 139218131) is not available.
What is the SMILES notation for CID 139218131?
The canonical SMILES for CID 139218131 is CN1C[C@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of CID 139218131?
The InChIKey is RYQDNUGZEWJXIP-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H17ClN2O4/c1-27-12-17(19-7-4-10-31-19)23(20(28)14-5-2-3-6-15(14)21(23)29)24(27)16-11-13(25)8-9-18(16)26-22(24)30/h2-11,17H,12H2,1H3,(H,26,30)/t17-,24-/m1/s1.
What are the key properties of CID 139218131?
CID 139218131 has a molecular weight of 432.86 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139218131 is sourced from PubChem (CID 139218131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).