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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Related Compounds

(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one
CID 91072181
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
[(Z)-3-(4-fluorophenyl)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethanamine
CID 146477765
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
2-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 62799940
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
2-(4-fluorophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanone
CID 114639081
2-(4-fluorophenyl)-N-(2-methoxypyrimidin-5-yl)acetamide
CID 71799750

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).