CID 122471355

C28H31NO3 — CID 122471355

IUPAC—
SMILESCOc1cc2ccc3c4c(cnc3c2cc1OC)C1(CCCCC1)C(=O)C41CCCCC1
InChIInChI=1S/C28H31NO3/c1-31-22-15-18-9-10-19-24-21(17-29-25(19)20(18)16-23(22)32-2)27(11-5-3-6-12-27)26(30)28(24)13-7-4-8-14-28/h9-10,15-17H,3-8,11-14H2,1-2H3
InChIKeyNVPFUGIIVFBQLO-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.39
Rot. Bonds2

About CID 122471355

CID 122471355 (PubChem CID 122471355) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol.

Molecular Properties

Compound NameCID 122471355
PubChem CID122471355
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name—
SMILESCOc1cc2ccc3c4c(cnc3c2cc1OC)C1(CCCCC1)C(=O)C41CCCCC1
InChIInChI=1S/C28H31NO3/c1-31-22-15-18-9-10-19-24-21(17-29-25(19)20(18)16-23(22)32-2)27(11-5-3-6-12-27)26(30)28(24)13-7-4-8-14-28/h9-10,15-17H,3-8,11-14H2,1-2H3
InChIKeyNVPFUGIIVFBQLO-UHFFFAOYSA-N
XLogP6.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 122471355 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 122471355?
The IUPAC name of CID 122471355 (CID 122471355) is not available.
What is the SMILES notation for CID 122471355?
The canonical SMILES for CID 122471355 is COc1cc2ccc3c4c(cnc3c2cc1OC)C1(CCCCC1)C(=O)C41CCCCC1.
What is the InChIKey of CID 122471355?
The InChIKey is NVPFUGIIVFBQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-31-22-15-18-9-10-19-24-21(17-29-25(19)20(18)16-23(22)32-2)27(11-5-3-6-12-27)26(30)28(24)13-7-4-8-14-28/h9-10,15-17H,3-8,11-14H2,1-2H3.
What are the key properties of CID 122471355?
CID 122471355 has a molecular weight of 429.56 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122471355 is sourced from PubChem (CID 122471355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).