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

C16H18ClNO4 — CID 118733576

IUPAC2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(Cl)c(C)c1.O=C([O-])C(=O)O
InChIInChI=1S/C14H16ClN.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)
InChIKeySVNMOKUVSACKEL-UHFFFAOYSA-N
MW323.78 g/mol
LogP-0.37
Rot. Bonds4

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

2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733576) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733576
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(Cl)c(C)c1.O=C([O-])C(=O)O
InChIInChI=1S/C14H16ClN.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)
InChIKeySVNMOKUVSACKEL-UHFFFAOYSA-N
XLogP-0.37
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 5-0.37
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

2-(4-chloro-3-methylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948534
2-(3-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948549
2-(4-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948550
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
CID 126460418
2-(3-Chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733534
2-(4-Chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733536
2-(3,4-Dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733572
2-(4-Fluoro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733574
2-(3-Chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733578
3-(2-Chlorobenzyl)pyrrolidine oxalate
CID 2735373
N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid
CID 12951636
3-(4-Chlorobenzyl)pyrrolidine oxalate
CID 17749753

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733576) is 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](C)CC(=C)c1ccc(Cl)c(C)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is SVNMOKUVSACKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN.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-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 323.78 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).