CID 59076175

C22H22NO3 — CID 59076175

IUPAC—
SMILES[CH]=C(COCc1ccc(C=C)cc1)C(=O)OCC/N=C/c1ccccc1
InChIInChI=1S/C22H22NO3/c1-3-19-9-11-21(12-10-19)17-25-16-18(2)22(24)26-14-13-23-15-20-7-5-4-6-8-20/h2-12,15H,1,13-14,16-17H2/b18-2?,23-15+
InChIKeyMNDYYRGIDHCUQB-KAGJDHGASA-N
MW348.42 g/mol
LogP3.87
Rot. Bonds10

About CID 59076175

CID 59076175 (PubChem CID 59076175) has the molecular formula C22H22NO3 and a molecular weight of 348.42 g/mol.

Molecular Properties

Compound NameCID 59076175
PubChem CID59076175
Molecular FormulaC22H22NO3
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name—
SMILES[CH]=C(COCc1ccc(C=C)cc1)C(=O)OCC/N=C/c1ccccc1
InChIInChI=1S/C22H22NO3/c1-3-19-9-11-21(12-10-19)17-25-16-18(2)22(24)26-14-13-23-15-20-7-5-4-6-8-20/h2-12,15H,1,13-14,16-17H2/b18-2?,23-15+
InChIKeyMNDYYRGIDHCUQB-KAGJDHGASA-N
XLogP3.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59076175?
The IUPAC name of CID 59076175 (CID 59076175) is not available.
What is the SMILES notation for CID 59076175?
The canonical SMILES for CID 59076175 is [CH]=C(COCc1ccc(C=C)cc1)C(=O)OCC/N=C/c1ccccc1.
What is the InChIKey of CID 59076175?
The InChIKey is MNDYYRGIDHCUQB-KAGJDHGASA-N. The full InChI is InChI=1S/C22H22NO3/c1-3-19-9-11-21(12-10-19)17-25-16-18(2)22(24)26-14-13-23-15-20-7-5-4-6-8-20/h2-12,15H,1,13-14,16-17H2/b18-2?,23-15+.
What are the key properties of CID 59076175?
CID 59076175 has a molecular weight of 348.42 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59076175 is sourced from PubChem (CID 59076175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).