CID 58197119

C22H28N2O4 — CID 58197119

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C22H28N2O4/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,3-6,9-12H2,1-2H3,(H,23,26)
InChIKeySGMFZCNKCFMDRG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.13
Rot. Bonds4

About CID 58197119

CID 58197119 (PubChem CID 58197119) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol.

Molecular Properties

Compound NameCID 58197119
PubChem CID58197119
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21NC(=O)N(C)C1=O
InChIInChI=1S/C22H28N2O4/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,3-6,9-12H2,1-2H3,(H,23,26)
InChIKeySGMFZCNKCFMDRG-UHFFFAOYSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197119?
The IUPAC name of CID 58197119 (CID 58197119) is not available.
What is the SMILES notation for CID 58197119?
The canonical SMILES for CID 58197119 is COC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21NC(=O)N(C)C1=O.
What is the InChIKey of CID 58197119?
The InChIKey is SGMFZCNKCFMDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/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,3-6,9-12H2,1-2H3,(H,23,26).
What are the key properties of CID 58197119?
CID 58197119 has a molecular weight of 384.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197119 is sourced from PubChem (CID 58197119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).