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

C24H21FN2O6 — CID 167664309

IUPAC1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H21FN2O6/c1-14-12-16(4-6-17(14)25)24-22(32-2)11-7-18(26-24)21(29)10-9-20(28)15-5-8-19(27(30)31)23(13-15)33-3/h4-8,11-13H,9-10H2,1-3H3
InChIKeyWZYCILIGZOJGAG-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.97
Rot. Bonds9

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

1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione (PubChem CID 167664309) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
PubChem CID167664309
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H21FN2O6/c1-14-12-16(4-6-17(14)25)24-22(32-2)11-7-18(26-24)21(29)10-9-20(28)15-5-8-19(27(30)31)23(13-15)33-3/h4-8,11-13H,9-10H2,1-3H3
InChIKeyWZYCILIGZOJGAG-UHFFFAOYSA-N
XLogP4.97
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione
CID 167552786
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158184316
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 167569129
1-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one
CID 159246010
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
CID 167561694
1-(4-cyclopropyloxy-3-methoxyphenyl)-4-[7-(4-fluoro-3-methylphenyl)-3-methylfuro[2,3-c]pyridin-5-yl]butane-1,4-dione
CID 159855484
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione
CID 167687350
1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 159859029
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
CID 158408010

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione?
The IUPAC name of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione (CID 167664309) is 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione?
The canonical SMILES for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione?
The InChIKey is WZYCILIGZOJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6/c1-14-12-16(4-6-17(14)25)24-22(32-2)11-7-18(26-24)21(29)10-9-20(28)15-5-8-19(27(30)31)23(13-15)33-3/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione?
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione has a molecular weight of 452.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione is sourced from PubChem (CID 167664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).