2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

C16H18FNO4 — CID 118733574

IUPAC2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(F)c(C)c1.O=C([O-])C(=O)O
InChIInChI=1S/C14H16FN.C2H2O4/c1-5-8-16(4)10-12(3)13-6-7-14(15)11(2)9-13;3-1(4)2(5)6/h1,6-7,9H,3,8,10H2,2,4H3;(H,3,4)(H,5,6)
InChIKeyDGHVCKSHXVXMDD-UHFFFAOYSA-N
MW307.32 g/mol
LogP-0.88
Rot. Bonds4

About 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733574) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733574
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(F)c(C)c1.O=C([O-])C(=O)O
InChIInChI=1S/C14H16FN.C2H2O4/c1-5-8-16(4)10-12(3)13-6-7-14(15)11(2)9-13;3-1(4)2(5)6/h1,6-7,9H,3,8,10H2,2,4H3;(H,3,4)(H,5,6)
InChIKeyDGHVCKSHXVXMDD-UHFFFAOYSA-N
XLogP-0.88
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-phenyl-N-prop-2-ynylpent-4-en-1-amine;oxalic acid
CID 145948523
N-methyl-2-methylidene-4-phenyl-N-prop-2-ynylbutan-1-amine;oxalic acid
CID 145948524
2-[(3,4-difluorophenyl)methyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948525
(E)-3-fluoro-N-methyl-2-phenyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948526
2-(3,4-dimethylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948530
2-(3,4-difluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948531
2-(4-fluoro-3-methylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948533
2-(3-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948555
N-ethyl-2-phenyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948515
N-methyl-N-(2-phenylprop-2-enyl)but-3-yn-2-amine;oxalic acid
CID 145948516
N-[(4-fluorophenyl)methyl]-2-phenylethanamine;oxalic acid
CID 16195084
Oxalic acid;2,2,3,5,5-pentadeuterio-4-(4-fluorophenyl)-1-methylpyrrole
CID 44579411

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733574) is 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](C)CC(=C)c1ccc(F)c(C)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is DGHVCKSHXVXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN.C2H2O4/c1-5-8-16(4)10-12(3)13-6-7-14(15)11(2)9-13;3-1(4)2(5)6/h1,6-7,9H,3,8,10H2,2,4H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 307.32 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).