CID 58197418

C22H24N2O4 — CID 58197418

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C22H24N2O4/c1-24-19(25)22(23-20(24)26)17-13-15(6-5-14-3-4-14)7-8-18(17)28-21(22)11-9-16(27-2)10-12-21/h7-8,13-14,16H,3-4,9-12H2,1-2H3,(H,23,26)
InChIKeyBZFBFAIULGXWGE-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.55
Rot. Bonds1

About CID 58197418

CID 58197418 (PubChem CID 58197418) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol.

Molecular Properties

Compound NameCID 58197418
PubChem CID58197418
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C22H24N2O4/c1-24-19(25)22(23-20(24)26)17-13-15(6-5-14-3-4-14)7-8-18(17)28-21(22)11-9-16(27-2)10-12-21/h7-8,13-14,16H,3-4,9-12H2,1-2H3,(H,23,26)
InChIKeyBZFBFAIULGXWGE-UHFFFAOYSA-N
XLogP2.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197418?
The IUPAC name of CID 58197418 (CID 58197418) is not available.
What is the SMILES notation for CID 58197418?
The canonical SMILES for CID 58197418 is COC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21NC(=O)N(C)C1=O.
What is the InChIKey of CID 58197418?
The InChIKey is BZFBFAIULGXWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-24-19(25)22(23-20(24)26)17-13-15(6-5-14-3-4-14)7-8-18(17)28-21(22)11-9-16(27-2)10-12-21/h7-8,13-14,16H,3-4,9-12H2,1-2H3,(H,23,26).
What are the key properties of CID 58197418?
CID 58197418 has a molecular weight of 380.44 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197418 is sourced from PubChem (CID 58197418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).