1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione

C25H26FNO2 — CID 123268464

IUPAC1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione
SMILESC=C(C)C(=O)C(C)CC(=O)C1=C/C=C/C(c2ccc(F)cc2)=N\C=C(/C)CC1=C
InChIInChI=1S/C25H26FNO2/c1-16(2)25(29)19(5)14-24(28)22-7-6-8-23(20-9-11-21(26)12-10-20)27-15-17(3)13-18(22)4/h6-12,15,19H,1,4,13-14H2,2-3,5H3/b8-6+,17-15+,22-7?,27-23+
InChIKeyAZSBGNMRRJENTC-FCKOKGCESA-N
MW391.49 g/mol
LogP5.70
Rot. Bonds6

About 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione

1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione (PubChem CID 123268464) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione.

Molecular Properties

Compound Name1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione
PubChem CID123268464
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione
SMILESC=C(C)C(=O)C(C)CC(=O)C1=C/C=C/C(c2ccc(F)cc2)=N\C=C(/C)CC1=C
InChIInChI=1S/C25H26FNO2/c1-16(2)25(29)19(5)14-24(28)22-7-6-8-23(20-9-11-21(26)12-10-20)27-15-17(3)13-18(22)4/h6-12,15,19H,1,4,13-14H2,2-3,5H3/b8-6+,17-15+,22-7?,27-23+
InChIKeyAZSBGNMRRJENTC-FCKOKGCESA-N
XLogP5.70
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione?
The IUPAC name of 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione (CID 123268464) is 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione.
What is the SMILES notation for 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione?
The canonical SMILES for 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione is C=C(C)C(=O)C(C)CC(=O)C1=C/C=C/C(c2ccc(F)cc2)=N\C=C(/C)CC1=C.
What is the InChIKey of 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione?
The InChIKey is AZSBGNMRRJENTC-FCKOKGCESA-N. The full InChI is InChI=1S/C25H26FNO2/c1-16(2)25(29)19(5)14-24(28)22-7-6-8-23(20-9-11-21(26)12-10-20)27-15-17(3)13-18(22)4/h6-12,15,19H,1,4,13-14H2,2-3,5H3/b8-6+,17-15+,22-7?,27-23+.
What are the key properties of 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione?
1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione has a molecular weight of 391.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,8E)-10-(4-fluorophenyl)-3-methyl-5-methylidene-4H-azecin-6-yl]-3,5-dimethylhex-5-ene-1,4-dione is sourced from PubChem (CID 123268464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).