cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate

C17H19ClN2O3 — CID 174998695

IUPACcyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CCc1ccc(Cl)cc1)C(=O)OCC#N
InChIInChI=1S/C17H19ClN2O3/c1-2-3-4-16(21)20-15(17(22)23-12-11-19)10-7-13-5-8-14(18)9-6-13/h2,5-6,8-9,15H,1,3-4,7,10,12H2,(H,20,21)
InChIKeyUXAAYHXEJMXLDM-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.79
Rot. Bonds9

About cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate

cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate (PubChem CID 174998695) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate.

Molecular Properties

Compound Namecyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate
PubChem CID174998695
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Namecyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CCc1ccc(Cl)cc1)C(=O)OCC#N
InChIInChI=1S/C17H19ClN2O3/c1-2-3-4-16(21)20-15(17(22)23-12-11-19)10-7-13-5-8-14(18)9-6-13/h2,5-6,8-9,15H,1,3-4,7,10,12H2,(H,20,21)
InChIKeyUXAAYHXEJMXLDM-UHFFFAOYSA-N
XLogP2.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 155316705
cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate
CID 174998619
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate
CID 142490678
3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 146471456
cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 7169258
pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate
CID 46878871
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914
3-(4-chlorophenyl)-N-pentan-3-ylpropanamide
CID 94500233
2-(4-chlorophenyl)-N-(1-cyanopropan-2-yl)acetamide
CID 55209733
N-(2,4-dichlorophenyl)pent-4-enamide
CID 121218276
6-(4-chlorophenyl)hex-1-en-3-one
CID 145267913

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate?
The IUPAC name of cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate (CID 174998695) is cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate.
What is the SMILES notation for cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate?
The canonical SMILES for cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate is C=CCCC(=O)NC(CCc1ccc(Cl)cc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate?
The InChIKey is UXAAYHXEJMXLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-2-3-4-16(21)20-15(17(22)23-12-11-19)10-7-13-5-8-14(18)9-6-13/h2,5-6,8-9,15H,1,3-4,7,10,12H2,(H,20,21).
What are the key properties of cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate?
cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate has a molecular weight of 334.80 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 174998695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).