1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione

C24H22FNO4 — CID 59122012

IUPAC1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
SMILESCOc1cc(Cc2ccc(F)cc2)cc(C(=O)CC(=O)c2cc(C)ccn2)c1OC
InChIInChI=1S/C24H22FNO4/c1-15-8-9-26-20(10-15)22(28)14-21(27)19-12-17(13-23(29-2)24(19)30-3)11-16-4-6-18(25)7-5-16/h4-10,12-13H,11,14H2,1-3H3
InChIKeyQJUIYFWBOFNHQE-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.59
Rot. Bonds8

About 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione

1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione (PubChem CID 59122012) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
PubChem CID59122012
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
SMILESCOc1cc(Cc2ccc(F)cc2)cc(C(=O)CC(=O)c2cc(C)ccn2)c1OC
InChIInChI=1S/C24H22FNO4/c1-15-8-9-26-20(10-15)22(28)14-21(27)19-12-17(13-23(29-2)24(19)30-3)11-16-4-6-18(25)7-5-16/h4-10,12-13H,11,14H2,1-3H3
InChIKeyQJUIYFWBOFNHQE-UHFFFAOYSA-N
XLogP4.59
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione (CID 59122012) is 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione is COc1cc(Cc2ccc(F)cc2)cc(C(=O)CC(=O)c2cc(C)ccn2)c1OC.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
The InChIKey is QJUIYFWBOFNHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-15-8-9-26-20(10-15)22(28)14-21(27)19-12-17(13-23(29-2)24(19)30-3)11-16-4-6-18(25)7-5-16/h4-10,12-13H,11,14H2,1-3H3.
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione?
1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione has a molecular weight of 407.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-2,3-dimethoxyphenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 59122012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).