1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone

C29H27NO4 — CID 3790394

IUPAC1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)C=C3c4ccccc4-c4ccccc43)CCO2)cc1C
InChIInChI=1S/C29H27NO4/c1-19-15-21(11-12-23(19)20(2)31)34-18-22-17-30(13-14-33-22)29(32)16-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-12,15-16,22H,13-14,17-18H2,1-2H3
InChIKeyDOFNNQTWSSUIFV-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone

1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone (PubChem CID 3790394) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone.

Molecular Properties

Compound Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
PubChem CID3790394
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)C=C3c4ccccc4-c4ccccc43)CCO2)cc1C
InChIInChI=1S/C29H27NO4/c1-19-15-21(11-12-23(19)20(2)31)34-18-22-17-30(13-14-33-22)29(32)16-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-12,15-16,22H,13-14,17-18H2,1-2H3
InChIKeyDOFNNQTWSSUIFV-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone?
The IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone (CID 3790394) is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone.
What is the SMILES notation for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone?
The canonical SMILES for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone is CC(=O)c1ccc(OCC2CN(C(=O)C=C3c4ccccc4-c4ccccc43)CCO2)cc1C.
What is the InChIKey of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone?
The InChIKey is DOFNNQTWSSUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-19-15-21(11-12-23(19)20(2)31)34-18-22-17-30(13-14-33-22)29(32)16-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-12,15-16,22H,13-14,17-18H2,1-2H3.
What are the key properties of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone?
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone has a molecular weight of 453.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone is sourced from PubChem (CID 3790394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).