(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C29H31FN2O5 — CID 19111343

IUPAC(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCCOc1cc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O5/c1-5-35-27-16-22(9-12-26(27)37-18-21-7-10-23(30)11-8-21)15-24-20(4)25(17-31)29(34)32(28(24)33)13-6-14-36-19(2)3/h7-12,15-16,19H,5-6,13-14,18H2,1-4H3/b24-15+
InChIKeyKREULUOXWOXZOB-BUVRLJJBSA-N
MW506.57 g/mol
LogP5.21
Rot. Bonds11

About (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111343) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19111343
Molecular FormulaC29H31FN2O5
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCCOc1cc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O5/c1-5-35-27-16-22(9-12-26(27)37-18-21-7-10-23(30)11-8-21)15-24-20(4)25(17-31)29(34)32(28(24)33)13-6-14-36-19(2)3/h7-12,15-16,19H,5-6,13-14,18H2,1-4H3/b24-15+
InChIKeyKREULUOXWOXZOB-BUVRLJJBSA-N
XLogP5.21
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111343) is (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is CCOc1cc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is KREULUOXWOXZOB-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-5-35-27-16-22(9-12-26(27)37-18-21-7-10-23(30)11-8-21)15-24-20(4)25(17-31)29(34)32(28(24)33)13-6-14-36-19(2)3/h7-12,15-16,19H,5-6,13-14,18H2,1-4H3/b24-15+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).