2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid

C16H18BrNO5 — CID 126790434

IUPAC2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C16H18BrNO5/c1-22-14-4-3-12(17)8-11(14)2-5-15(19)18-6-7-23-13(10-18)9-16(20)21/h2-5,8,13H,6-7,9-10H2,1H3,(H,20,21)
InChIKeySNZKUYZCXLRCRE-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid

2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid (PubChem CID 126790434) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
PubChem CID126790434
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C16H18BrNO5/c1-22-14-4-3-12(17)8-11(14)2-5-15(19)18-6-7-23-13(10-18)9-16(20)21/h2-5,8,13H,6-7,9-10H2,1H3,(H,20,21)
InChIKeySNZKUYZCXLRCRE-UHFFFAOYSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.17
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

2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126777192
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 129465784
2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[4-(2,6-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119942694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid (CID 126790434) is 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid is COc1ccc(Br)cc1C=CC(=O)N1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
The InChIKey is SNZKUYZCXLRCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-22-14-4-3-12(17)8-11(14)2-5-15(19)18-6-7-23-13(10-18)9-16(20)21/h2-5,8,13H,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid?
2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid has a molecular weight of 384.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 126790434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).