CID 164682475

C23H16ClNO6 — CID 164682475

IUPAC—
SMILESCCOC(=O)C1C2(C(=O)c3ccccc3C2=O)C12C(=O)N(C(C)=O)c1ccc(Cl)cc12
InChIInChI=1S/C23H16ClNO6/c1-3-31-20(29)17-22(23(17)18(27)13-6-4-5-7-14(13)19(23)28)15-10-12(24)8-9-16(15)25(11(2)26)21(22)30/h4-10,17H,3H2,1-2H3
InChIKeyHHYRZPYLYGCJEB-UHFFFAOYSA-N
MW437.84 g/mol
LogP2.73
Rot. Bonds2

About CID 164682475

CID 164682475 (PubChem CID 164682475) has the molecular formula C23H16ClNO6 and a molecular weight of 437.84 g/mol.

Molecular Properties

Compound NameCID 164682475
PubChem CID164682475
Molecular FormulaC23H16ClNO6
Molecular Weight437.84 g/mol
Exact Mass437.07
IUPAC Name—
SMILESCCOC(=O)C1C2(C(=O)c3ccccc3C2=O)C12C(=O)N(C(C)=O)c1ccc(Cl)cc12
InChIInChI=1S/C23H16ClNO6/c1-3-31-20(29)17-22(23(17)18(27)13-6-4-5-7-14(13)19(23)28)15-10-12(24)8-9-16(15)25(11(2)26)21(22)30/h4-10,17H,3H2,1-2H3
InChIKeyHHYRZPYLYGCJEB-UHFFFAOYSA-N
XLogP2.73
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 164682475?
The IUPAC name of CID 164682475 (CID 164682475) is not available.
What is the SMILES notation for CID 164682475?
The canonical SMILES for CID 164682475 is CCOC(=O)C1C2(C(=O)c3ccccc3C2=O)C12C(=O)N(C(C)=O)c1ccc(Cl)cc12.
What is the InChIKey of CID 164682475?
The InChIKey is HHYRZPYLYGCJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO6/c1-3-31-20(29)17-22(23(17)18(27)13-6-4-5-7-14(13)19(23)28)15-10-12(24)8-9-16(15)25(11(2)26)21(22)30/h4-10,17H,3H2,1-2H3.
What are the key properties of CID 164682475?
CID 164682475 has a molecular weight of 437.84 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164682475 is sourced from PubChem (CID 164682475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).