2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone

C37H38N2O2 — CID 3119223

IUPAC2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CN2CCOCC2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C37H38N2O2/c1-28-26-36(2,3)39(35(40)27-38-21-23-41-24-22-38)34-20-19-32(25-33(28)34)37(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-20,25-26H,21-24,27H2,1-3H3
InChIKeyBBVIGYMXMJEKHV-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.93
Rot. Bonds6

About 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone

2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone (PubChem CID 3119223) has the molecular formula C37H38N2O2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
PubChem CID3119223
Molecular FormulaC37H38N2O2
Molecular Weight542.72 g/mol
Exact Mass542.29
IUPAC Name2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CN2CCOCC2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C37H38N2O2/c1-28-26-36(2,3)39(35(40)27-38-21-23-41-24-22-38)34-20-19-32(25-33(28)34)37(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-20,25-26H,21-24,27H2,1-3H3
InChIKeyBBVIGYMXMJEKHV-UHFFFAOYSA-N
XLogP6.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
The IUPAC name of 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone (CID 3119223) is 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
The canonical SMILES for 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CN2CCOCC2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
The InChIKey is BBVIGYMXMJEKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O2/c1-28-26-36(2,3)39(35(40)27-38-21-23-41-24-22-38)34-20-19-32(25-33(28)34)37(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-20,25-26H,21-24,27H2,1-3H3.
What are the key properties of 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone has a molecular weight of 542.72 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone is sourced from PubChem (CID 3119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).