3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid

C22H20BrClO6 — CID 146460554

IUPAC3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)cc1OCCOC1CC(C(=O)O)C1)c1cccc(Cl)c1O
InChIInChI=1S/C22H20BrClO6/c23-15-6-4-13(5-7-19(25)17-2-1-3-18(24)21(17)26)20(12-15)30-9-8-29-16-10-14(11-16)22(27)28/h1-7,12,14,16,26H,8-11H2,(H,27,28)/b7-5+
InChIKeySPLZTZJOXJZEHH-FNORWQNLSA-N
MW495.75 g/mol
LogP4.96
Rot. Bonds9

About 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid

3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid (PubChem CID 146460554) has the molecular formula C22H20BrClO6 and a molecular weight of 495.75 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
PubChem CID146460554
Molecular FormulaC22H20BrClO6
Molecular Weight495.75 g/mol
Exact Mass494.01
IUPAC Name3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)cc1OCCOC1CC(C(=O)O)C1)c1cccc(Cl)c1O
InChIInChI=1S/C22H20BrClO6/c23-15-6-4-13(5-7-19(25)17-2-1-3-18(24)21(17)26)20(12-15)30-9-8-29-16-10-14(11-16)22(27)28/h1-7,12,14,16,26H,8-11H2,(H,27,28)/b7-5+
InChIKeySPLZTZJOXJZEHH-FNORWQNLSA-N
XLogP4.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid
CID 154647281
3-[2-[4-bromo-2-(8-chloro-6-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 156767999
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562
4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
CID 114451029
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 154726872
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 89402271

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid (CID 146460554) is 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid is O=C(/C=C/c1ccc(Br)cc1OCCOC1CC(C(=O)O)C1)c1cccc(Cl)c1O.
What is the InChIKey of 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
The InChIKey is SPLZTZJOXJZEHH-FNORWQNLSA-N. The full InChI is InChI=1S/C22H20BrClO6/c23-15-6-4-13(5-7-19(25)17-2-1-3-18(24)21(17)26)20(12-15)30-9-8-29-16-10-14(11-16)22(27)28/h1-7,12,14,16,26H,8-11H2,(H,27,28)/b7-5+.
What are the key properties of 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid?
3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid has a molecular weight of 495.75 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146460554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).