2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid

C13H12FNO4 — CID 141251379

IUPAC2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid
SMILESC/C=C(\NC=C(C(=O)O)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO4/c1-2-11(8-3-5-9(14)6-4-8)15-7-10(12(16)17)13(18)19/h2-7,15H,1H3,(H,16,17)(H,18,19)/b11-2-
InChIKeyADPOVAATOHPFJR-FUQNDXKWSA-N
MW265.24 g/mol
LogP1.83
Rot. Bonds5

About 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid

2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid (PubChem CID 141251379) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid
PubChem CID141251379
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid
SMILESC/C=C(\NC=C(C(=O)O)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO4/c1-2-11(8-3-5-9(14)6-4-8)15-7-10(12(16)17)13(18)19/h2-7,15H,1H3,(H,16,17)(H,18,19)/b11-2-
InChIKeyADPOVAATOHPFJR-FUQNDXKWSA-N
XLogP1.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-fluorophenyl)-N-trimethylsilylprop-1-en-1-amine
CID 134932620
(Z)-3-(4-fluorophenyl)-2-methylbut-2-enoic acid
CID 91998911
2-(4-fluorophenyl)-3-hydroxyprop-2-enoic acid
CID 70352167
2-(4-fluorophenyl)-4-oxopent-2-enoic acid
CID 142782295
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
2-fluoro-3-(4-fluorophenyl)but-2-enoic acid
CID 79729079
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
CID 170307924
CID 170307924
(Z)-3-(4-fluorophenyl)-4-trimethylsilylbut-3-enoic acid
CID 102370786
(E)-4-(4-fluorophenyl)hex-4-en-3-one
CID 154714595
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate
CID 54720835

Frequently Asked Questions

What is the IUPAC name of 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid?
The IUPAC name of 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid (CID 141251379) is 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid is C/C=C(\NC=C(C(=O)O)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid?
The InChIKey is ADPOVAATOHPFJR-FUQNDXKWSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-2-11(8-3-5-9(14)6-4-8)15-7-10(12(16)17)13(18)19/h2-7,15H,1H3,(H,16,17)(H,18,19)/b11-2-.
What are the key properties of 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid?
2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid has a molecular weight of 265.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(Z)-1-(4-fluorophenyl)prop-1-enyl]amino]methylidene]propanedioic acid is sourced from PubChem (CID 141251379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).