(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C21H17FN2O4 — CID 21213839

IUPAC(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H17FN2O4/c1-13-16(20(26)24(9-4-10-25)21(27)17(13)12-23)11-14-7-8-19(28-14)15-5-2-3-6-18(15)22/h2-3,5-8,11,25H,4,9-10H2,1H3/b16-11-
InChIKeyHHCOXNSLRGBHMJ-WJDWOHSUSA-N
MW380.38 g/mol
LogP3.06
Rot. Bonds5

About (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 21213839) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID21213839
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H17FN2O4/c1-13-16(20(26)24(9-4-10-25)21(27)17(13)12-23)11-14-7-8-19(28-14)15-5-2-3-6-18(15)22/h2-3,5-8,11,25H,4,9-10H2,1H3/b16-11-
InChIKeyHHCOXNSLRGBHMJ-WJDWOHSUSA-N
XLogP3.06
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-hydroxy-4-methyl-6-oxo-5-[(5-phenylfuran-2-yl)methylidene]-5,6-dihydropyridine-3-carbonitrile
CID 2275754
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2324886
(E)-6-[2-[[[3-fluoro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269380
(E)-6-[4-fluoro-2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269416
3-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 5784475
(5E)-5-{[5-(4-Bromophenyl)furan-2-YL]methylidene}-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 6385148
(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 6373961
Propan-2-YL 4-(5-{[(3E)-5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]methyl}furan-2-YL)benzoate
CID 6381772
(Z)-3-(5-(4-fluorophenyl)furan-2-yl)-2-(morpholine-4-carbonyl)acrylonitrile
CID 726288
(2E)-2-(morpholin-4-ylcarbonyl)-3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enenitrile
CID 1113654
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2095048
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2313903

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 21213839) is (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1.
What is the InChIKey of (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HHCOXNSLRGBHMJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-13-16(20(26)24(9-4-10-25)21(27)17(13)12-23)11-14-7-8-19(28-14)15-5-2-3-6-18(15)22/h2-3,5-8,11,25H,4,9-10H2,1H3/b16-11-.
What are the key properties of (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 380.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 21213839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).