2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid

C17H21NO6 — CID 126777192

IUPAC2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(C=CC(=O)N2CCOC(CC(=O)O)C2)cc1OC
InChIInChI=1S/C17H21NO6/c1-22-14-5-3-12(9-15(14)23-2)4-6-16(19)18-7-8-24-13(11-18)10-17(20)21/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyHEJSVEQQCVAFIN-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.42
Rot. Bonds6

About 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid

2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid (PubChem CID 126777192) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
PubChem CID126777192
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(C=CC(=O)N2CCOC(CC(=O)O)C2)cc1OC
InChIInChI=1S/C17H21NO6/c1-22-14-5-3-12(9-15(14)23-2)4-6-16(19)18-7-8-24-13(11-18)10-17(20)21/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyHEJSVEQQCVAFIN-UHFFFAOYSA-N
XLogP1.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126790434
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420956
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
2-[4-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]morpholin-2-yl]acetic acid
CID 120527779
2-[4-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126779749
2-[4-(2,6-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119942694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid (CID 126777192) is 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid is COc1ccc(C=CC(=O)N2CCOC(CC(=O)O)C2)cc1OC.
What is the InChIKey of 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The InChIKey is HEJSVEQQCVAFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-22-14-5-3-12(9-15(14)23-2)4-6-16(19)18-7-8-24-13(11-18)10-17(20)21/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 126777192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).