3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid

C16H17ClN2O4 — CID 146471584

IUPAC3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid
SMILESC=CCCC(=O)N(CC#N)C(COc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H17ClN2O4/c1-2-3-7-15(20)19(9-8-18)14(16(21)22)11-23-13-6-4-5-12(17)10-13/h2,4-6,10,14H,1,3,7,9,11H2,(H,21,22)
InChIKeyQQIIVKLAKFRCNY-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.49
Rot. Bonds9

About 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid

3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid (PubChem CID 146471584) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid
PubChem CID146471584
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid
SMILESC=CCCC(=O)N(CC#N)C(COc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H17ClN2O4/c1-2-3-7-15(20)19(9-8-18)14(16(21)22)11-23-13-6-4-5-12(17)10-13/h2,4-6,10,14H,1,3,7,9,11H2,(H,21,22)
InChIKeyQQIIVKLAKFRCNY-UHFFFAOYSA-N
XLogP2.49
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 105104316
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3-(3-chlorophenoxy)-2-(3-hydroxyphenyl)propanoic acid
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3-(3-chlorophenoxy)-2-(2-hydroxyphenyl)propanoic acid
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1-(3-chlorophenoxy)but-3-en-2-amine
CID 105161067
3-(3-chlorophenoxy)-2-(4-fluorophenyl)propanoic acid
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3-(3-chlorophenoxy)-2-(furan-2-yl)propanoic acid
CID 117241019
CID 131885829
CID 131885829
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
2-(3-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 17468407
3-(3-chlorophenoxy)propanal
CID 63040616
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid?
The IUPAC name of 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid (CID 146471584) is 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid?
The canonical SMILES for 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid is C=CCCC(=O)N(CC#N)C(COc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid?
The InChIKey is QQIIVKLAKFRCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-2-3-7-15(20)19(9-8-18)14(16(21)22)11-23-13-6-4-5-12(17)10-13/h2,4-6,10,14H,1,3,7,9,11H2,(H,21,22).
What are the key properties of 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid?
3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid has a molecular weight of 336.78 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-2-[cyanomethyl(pent-4-enoyl)amino]propanoic acid is sourced from PubChem (CID 146471584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).