CID 87069318

C23H21NO3 — CID 87069318

IUPAC—
SMILES[CH2-][n+]1c(-c2cccc(-c3ccoc3)c2)cc2cc(CO)c(CO)cc2c1C
InChIInChI=1S/C23H21NO3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18/h3-11,14,25-26H,2,12-13H2,1H3
InChIKeyFNRMONFPBMEGIS-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.99
Rot. Bonds4

About CID 87069318

CID 87069318 (PubChem CID 87069318) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol.

Molecular Properties

Compound NameCID 87069318
PubChem CID87069318
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name—
SMILES[CH2-][n+]1c(-c2cccc(-c3ccoc3)c2)cc2cc(CO)c(CO)cc2c1C
InChIInChI=1S/C23H21NO3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18/h3-11,14,25-26H,2,12-13H2,1H3
InChIKeyFNRMONFPBMEGIS-UHFFFAOYSA-N
XLogP3.99
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87069318?
The IUPAC name of CID 87069318 (CID 87069318) is not available.
What is the SMILES notation for CID 87069318?
The canonical SMILES for CID 87069318 is [CH2-][n+]1c(-c2cccc(-c3ccoc3)c2)cc2cc(CO)c(CO)cc2c1C.
What is the InChIKey of CID 87069318?
The InChIKey is FNRMONFPBMEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18/h3-11,14,25-26H,2,12-13H2,1H3.
What are the key properties of CID 87069318?
CID 87069318 has a molecular weight of 359.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87069318 is sourced from PubChem (CID 87069318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).