3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

C14H16ClNO4 — CID 76914634

IUPAC3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-3-16-14(19)9(2)20-12-6-4-10(8-11(12)15)5-7-13(17)18/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOOPGGCNCNIDNAM-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.34
Rot. Bonds6

About 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 76914634) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID76914634
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-3-16-14(19)9(2)20-12-6-4-10(8-11(12)15)5-7-13(17)18/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOOPGGCNCNIDNAM-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
CID 77011446
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 43147727
2-[4-[(1S)-1-aminoethyl]-2-chlorophenoxy]-N-ethylpropanamide
CID 113389817
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8837826
N-ethyl-2-(5-formyl-2-methoxyphenoxy)propanamide
CID 43085567
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (CID 76914634) is 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is OOPGGCNCNIDNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-16-14(19)9(2)20-12-6-4-10(8-11(12)15)5-7-13(17)18/h4-9H,3H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76914634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).