3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

C18H22ClNO5 — CID 126778173

IUPAC3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCOc1ccc(Cl)cc1C=CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C18H22ClNO5/c1-24-16-4-3-14(19)12-13(16)2-5-17(21)20(9-6-18(22)23)15-7-10-25-11-8-15/h2-5,12,15H,6-11H2,1H3,(H,22,23)
InChIKeyBKHFNUMCGABNBR-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.84
Rot. Bonds7

About 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 126778173) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID126778173
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCOc1ccc(Cl)cc1C=CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C18H22ClNO5/c1-24-16-4-3-14(19)12-13(16)2-5-17(21)20(9-6-18(22)23)15-7-10-25-11-8-15/h2-5,12,15H,6-11H2,1H3,(H,22,23)
InChIKeyBKHFNUMCGABNBR-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126789602
3-[3-(2,4-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
CID 154750562
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
5-chloro-N-[2-(dimethylamino)ethyl]-2-methoxy-N-(oxan-4-yl)benzamide
CID 90607046
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 119212364
(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 94589862
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (CID 126778173) is 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is COc1ccc(Cl)cc1C=CC(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is BKHFNUMCGABNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-24-16-4-3-14(19)12-13(16)2-5-17(21)20(9-6-18(22)23)15-7-10-25-11-8-15/h2-5,12,15H,6-11H2,1H3,(H,22,23).
What are the key properties of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 367.83 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 126778173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).