2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid

C25H26BrNO5 — CID 59448148

IUPAC2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(\C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H26BrNO5/c1-19-17-23(8-9-24(19)32-18-25(28)29)31-14-10-20(21-4-6-22(26)7-5-21)3-2-11-27-12-15-30-16-13-27/h4-10,17H,11-16,18H2,1H3,(H,28,29)/b20-10+
InChIKeyBZOQYMYKJZBTCL-KEBDBYFISA-N
MW500.39 g/mol
LogP4.02
Rot. Bonds8

About 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid (PubChem CID 59448148) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
PubChem CID59448148
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(\C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H26BrNO5/c1-19-17-23(8-9-24(19)32-18-25(28)29)31-14-10-20(21-4-6-22(26)7-5-21)3-2-11-27-12-15-30-16-13-27/h4-10,17H,11-16,18H2,1H3,(H,28,29)/b20-10+
InChIKeyBZOQYMYKJZBTCL-KEBDBYFISA-N
XLogP4.02
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633279
2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146619
2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633422
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67965806
2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid
CID 67146520
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91160101
methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 131728888
2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146502
4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine
CID 155056676
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
CID 158737907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid (CID 59448148) is 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(\C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
The InChIKey is BZOQYMYKJZBTCL-KEBDBYFISA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-19-17-23(8-9-24(19)32-18-25(28)29)31-14-10-20(21-4-6-22(26)7-5-21)3-2-11-27-12-15-30-16-13-27/h4-10,17H,11-16,18H2,1H3,(H,28,29)/b20-10+.
What are the key properties of 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid has a molecular weight of 500.39 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 59448148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).