2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid

C19H15BrCl2O4 — CID 25062862

IUPAC2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C19H15BrCl2O4/c1-19(2,18(24)25)26-15-10-6-12(16(21)17(15)22)5-9-14(23)11-3-7-13(20)8-4-11/h3-10H,1-2H3,(H,24,25)/b9-5+
InChIKeyMXDFGRCHTJVZPY-WEVVVXLNSA-N
MW458.14 g/mol
LogP5.89
Rot. Bonds6

About 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid

2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid (PubChem CID 25062862) has the molecular formula C19H15BrCl2O4 and a molecular weight of 458.14 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
PubChem CID25062862
Molecular FormulaC19H15BrCl2O4
Molecular Weight458.14 g/mol
Exact Mass455.95
IUPAC Name2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C19H15BrCl2O4/c1-19(2,18(24)25)26-15-10-6-12(16(21)17(15)22)5-9-14(23)11-3-7-13(20)8-4-11/h3-10H,1-2H3,(H,24,25)/b9-5+
InChIKeyMXDFGRCHTJVZPY-WEVVVXLNSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.14
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate
CID 89260379
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
CID 25059214
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54089027
tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate
CID 90897796
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 68858399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid (CID 25062862) is 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid?
The InChIKey is MXDFGRCHTJVZPY-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H15BrCl2O4/c1-19(2,18(24)25)26-15-10-6-12(16(21)17(15)22)5-9-14(23)11-3-7-13(20)8-4-11/h3-10H,1-2H3,(H,24,25)/b9-5+.
What are the key properties of 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid?
2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid has a molecular weight of 458.14 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 25062862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).