CID 10317020

C22H27NO4 — CID 10317020

IUPAC—
SMILESO=C(c1ccccc1)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27NO4/c24-20(17-4-2-1-3-5-17)23-8-6-21(7-9-23)25-22(27-26-21)18-11-15-10-16(13-18)14-19(22)12-15/h1-5,15-16,18-19H,6-14H2
InChIKeyLVAVTADOHUQDGG-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.75
Rot. Bonds1

About CID 10317020

CID 10317020 (PubChem CID 10317020) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol.

Molecular Properties

Compound NameCID 10317020
PubChem CID10317020
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name—
SMILESO=C(c1ccccc1)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27NO4/c24-20(17-4-2-1-3-5-17)23-8-6-21(7-9-23)25-22(27-26-21)18-11-15-10-16(13-18)14-19(22)12-15/h1-5,15-16,18-19H,6-14H2
InChIKeyLVAVTADOHUQDGG-UHFFFAOYSA-N
XLogP3.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10317020?
The IUPAC name of CID 10317020 (CID 10317020) is not available.
What is the SMILES notation for CID 10317020?
The canonical SMILES for CID 10317020 is O=C(c1ccccc1)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 10317020?
The InChIKey is LVAVTADOHUQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c24-20(17-4-2-1-3-5-17)23-8-6-21(7-9-23)25-22(27-26-21)18-11-15-10-16(13-18)14-19(22)12-15/h1-5,15-16,18-19H,6-14H2.
What are the key properties of CID 10317020?
CID 10317020 has a molecular weight of 369.46 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10317020 is sourced from PubChem (CID 10317020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).