(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid

C20H18F2N2O4 — CID 144881405

IUPAC(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid
SMILESCN(/C=C(\C=C/C=O)C(=O)O)Cc1ccc(Cn2ccccc2=O)c(F)c1F
InChIInChI=1S/C20H18F2N2O4/c1-23(12-16(20(27)28)5-4-10-25)11-14-7-8-15(19(22)18(14)21)13-24-9-3-2-6-17(24)26/h2-10,12H,11,13H2,1H3,(H,27,28)/b5-4-,16-12+
InChIKeyNHVRWIBSQHKGOV-QDWCAQTDSA-N
MW388.37 g/mol
LogP2.33
Rot. Bonds8

About (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid

(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid (PubChem CID 144881405) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid
PubChem CID144881405
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid
SMILESCN(/C=C(\C=C/C=O)C(=O)O)Cc1ccc(Cn2ccccc2=O)c(F)c1F
InChIInChI=1S/C20H18F2N2O4/c1-23(12-16(20(27)28)5-4-10-25)11-14-7-8-15(19(22)18(14)21)13-24-9-3-2-6-17(24)26/h2-10,12H,11,13H2,1H3,(H,27,28)/b5-4-,16-12+
InChIKeyNHVRWIBSQHKGOV-QDWCAQTDSA-N
XLogP2.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid?
The IUPAC name of (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid (CID 144881405) is (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid is CN(/C=C(\C=C/C=O)C(=O)O)Cc1ccc(Cn2ccccc2=O)c(F)c1F.
What is the InChIKey of (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid?
The InChIKey is NHVRWIBSQHKGOV-QDWCAQTDSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-23(12-16(20(27)28)5-4-10-25)11-14-7-8-15(19(22)18(14)21)13-24-9-3-2-6-17(24)26/h2-10,12H,11,13H2,1H3,(H,27,28)/b5-4-,16-12+.
What are the key properties of (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid?
(Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid has a molecular weight of 388.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl-methylamino]methylidene]-5-oxopent-3-enoic acid is sourced from PubChem (CID 144881405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).