(E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid

C18H19NO3 — CID 145407001

IUPAC(E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid
SMILESC#CC(/C=C(\C=C(/C)C(=O)NC)C(=O)O)Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-4-14(11-15-8-6-5-7-9-15)12-16(18(21)22)10-13(2)17(20)19-3/h1,5-10,12,14H,11H2,2-3H3,(H,19,20)(H,21,22)/b13-10+,16-12+
InChIKeyGEMKKZRQKRXOAY-CZDZMETOSA-N
MW297.35 g/mol
LogP2.18
Rot. Bonds6

About (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid

(E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid (PubChem CID 145407001) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid.

Molecular Properties

Compound Name(E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid
PubChem CID145407001
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid
SMILESC#CC(/C=C(\C=C(/C)C(=O)NC)C(=O)O)Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-4-14(11-15-8-6-5-7-9-15)12-16(18(21)22)10-13(2)17(20)19-3/h1,5-10,12,14H,11H2,2-3H3,(H,19,20)(H,21,22)/b13-10+,16-12+
InChIKeyGEMKKZRQKRXOAY-CZDZMETOSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5-phenylpent-2-enoic acid
CID 76793021
S-(1-phenylbut-3-yn-2-yl) ethanethioate
CID 12024707
(2R)-2-benzyl-3-oxopropanenitrile
CID 93477554
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(E,4E)-4-(2-benzylprop-2-enylidene)-N'-[(2S)-2-(hydroxymethyl)cyclopropyl]-N,2-dimethylpent-2-enediamide
CID 145407043
(E)-N',2-dimethyl-N-phenylbut-2-enediamide
CID 69341649
(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124
(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
CID 106230408
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 23548413
N-acetyl-N-[2-benzyl-3-(diacetylamino)propyl]acetamide
CID 10544561

Frequently Asked Questions

What is the IUPAC name of (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid?
The IUPAC name of (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid (CID 145407001) is (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid.
What is the SMILES notation for (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid?
The canonical SMILES for (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid is C#CC(/C=C(\C=C(/C)C(=O)NC)C(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid?
The InChIKey is GEMKKZRQKRXOAY-CZDZMETOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-4-14(11-15-8-6-5-7-9-15)12-16(18(21)22)10-13(2)17(20)19-3/h1,5-10,12,14H,11H2,2-3H3,(H,19,20)(H,21,22)/b13-10+,16-12+.
What are the key properties of (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid?
(E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-benzyl-2-[(E)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]hex-2-en-5-ynoic acid is sourced from PubChem (CID 145407001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).