1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione

C23H21FN2O5 — CID 158634705

IUPAC1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccnc(F)c3)n2)cc1OC
InChIInChI=1S/C23H21FN2O5/c1-29-19-8-4-14(12-21(19)31-3)17(27)6-7-18(28)16-5-9-20(30-2)23(26-16)15-10-11-25-22(24)13-15/h4-5,8-13H,6-7H2,1-3H3
InChIKeyHZPYWHJARBXWOL-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.15
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione (PubChem CID 158634705) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
PubChem CID158634705
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccnc(F)c3)n2)cc1OC
InChIInChI=1S/C23H21FN2O5/c1-29-19-8-4-14(12-21(19)31-3)17(27)6-7-18(28)16-5-9-20(30-2)23(26-16)15-10-11-25-22(24)13-15/h4-5,8-13H,6-7H2,1-3H3
InChIKeyHZPYWHJARBXWOL-UHFFFAOYSA-N
XLogP4.15
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

Papaveraldine
CID 96932
Pseudocoralyne
CID 72351
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-(2-pyridyl)furan
CID 10065530
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-5-pyridin-2-yl-furan-3-yl]-phenyl-methanone
CID 19361675
(6,7-Dimethoxyisoquinolin-1-yl)(4-methoxyphenyl)methanone
CID 44326993
1-[2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-oxo-ethyl]-2-methyl-pyridinium
CID 6101193
[4-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-(5-methyl-2-pyridinyl)methanone
CID 44282743
[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]-phenylmethanone
CID 44300149
1-[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]ethanone
CID 44300789
(6-Pyridin-3-yl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methanone
CID 155522853
[4-(4-Methylphenyl)-2-pyridinyl]-(3,4,5-trimethoxyphenyl)methanone
CID 155559799

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione (CID 158634705) is 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccnc(F)c3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?
The InChIKey is HZPYWHJARBXWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-29-19-8-4-14(12-21(19)31-3)17(27)6-7-18(28)16-5-9-20(30-2)23(26-16)15-10-11-25-22(24)13-15/h4-5,8-13H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione has a molecular weight of 424.43 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158634705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).