(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one

C23H22FNO4 — CID 145361830

IUPAC(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2=CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2
InChIInChI=1S/C23H22FNO4/c1-25-10-8-14(9-11-25)20-17(27-2)13-18(28-3)21-22(26)19(29-23(20)21)12-15-6-4-5-7-16(15)24/h4-8,12-13H,9-11H2,1-3H3/b19-12-
InChIKeyALPWYEGEOKXYBY-UNOMPAQXSA-N
MW395.43 g/mol
LogP4.18
Rot. Bonds4

About (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one

(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one (PubChem CID 145361830) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one
PubChem CID145361830
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2=CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2
InChIInChI=1S/C23H22FNO4/c1-25-10-8-14(9-11-25)20-17(27-2)13-18(28-3)21-22(26)19(29-23(20)21)12-15-6-4-5-7-16(15)24/h4-8,12-13H,9-11H2,1-3H3/b19-12-
InChIKeyALPWYEGEOKXYBY-UNOMPAQXSA-N
XLogP4.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methylidene]-7-(3-hydroxy-1-methylpiperidin-4-yl)-4,6-dimethoxy-1-benzofuran-3-one
CID 137375467
2-(2-bromophenyl)-5,7-dimethoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
CID 102005380
(2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
CID 134815274
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 145361821
(2Z)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 902184
(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-1H-indol-3-one
CID 16655081
3-(2-chlorophenyl)-1-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]prop-2-en-1-one
CID 123816694
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate
CID 44668123
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 141359349
7-bromo-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 141359336
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
CID 154186564

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one (CID 145361830) is (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one is COc1cc(OC)c(C2=CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2.
What is the InChIKey of (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one?
The InChIKey is ALPWYEGEOKXYBY-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-25-10-8-14(9-11-25)20-17(27-2)13-18(28-3)21-22(26)19(29-23(20)21)12-15-6-4-5-7-16(15)24/h4-8,12-13H,9-11H2,1-3H3/b19-12-.
What are the key properties of (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one?
(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one has a molecular weight of 395.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 145361830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).