ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid

C20H23FN2O3 — CID 142873124

IUPACethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid
SMILESC=N/C=C(\C=C1\C=NC(C(=O)O)=C(OC)C1)Cc1ccc(F)cc1.CC
InChIInChI=1S/C18H17FN2O3.C2H6/c1-20-10-13(7-12-3-5-15(19)6-4-12)8-14-9-16(24-2)17(18(22)23)21-11-14;1-2/h3-6,8,10-11H,1,7,9H2,2H3,(H,22,23);1-2H3/b13-10-,14-8+;
InChIKeyULEUTMHRGBSZSU-XUZKVEKCSA-N
MW358.41 g/mol
LogP4.32
Rot. Bonds6

About ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid

ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid (PubChem CID 142873124) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid
PubChem CID142873124
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Nameethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid
SMILESC=N/C=C(\C=C1\C=NC(C(=O)O)=C(OC)C1)Cc1ccc(F)cc1.CC
InChIInChI=1S/C18H17FN2O3.C2H6/c1-20-10-13(7-12-3-5-15(19)6-4-12)8-14-9-16(24-2)17(18(22)23)21-11-14;1-2/h3-6,8,10-11H,1,7,9H2,2H3,(H,22,23);1-2H3/b13-10-,14-8+;
InChIKeyULEUTMHRGBSZSU-XUZKVEKCSA-N
XLogP4.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid?
The IUPAC name of ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid (CID 142873124) is ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid.
What is the SMILES notation for ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid?
The canonical SMILES for ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid is C=N/C=C(\C=C1\C=NC(C(=O)O)=C(OC)C1)Cc1ccc(F)cc1.CC.
What is the InChIKey of ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid?
The InChIKey is ULEUTMHRGBSZSU-XUZKVEKCSA-N. The full InChI is InChI=1S/C18H17FN2O3.C2H6/c1-20-10-13(7-12-3-5-15(19)6-4-12)8-14-9-16(24-2)17(18(22)23)21-11-14;1-2/h3-6,8,10-11H,1,7,9H2,2H3,(H,22,23);1-2H3/b13-10-,14-8+;.
What are the key properties of ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid?
ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid is sourced from PubChem (CID 142873124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).