(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one

C17H14BrClO3 — CID 154726872

IUPAC(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C17H14BrClO3/c1-2-22-16-6-4-3-5-11(16)7-8-15(20)13-9-12(19)10-14(18)17(13)21/h3-10,21H,2H2,1H3/b8-7+
InChIKeyLIOVRLFVLKMSED-BQYQJAHWSA-N
MW381.65 g/mol
LogP5.10
Rot. Bonds5

About (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one

(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 154726872) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
PubChem CID154726872
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Name(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C17H14BrClO3/c1-2-22-16-6-4-3-5-11(16)7-8-15(20)13-9-12(19)10-14(18)17(13)21/h3-10,21H,2H2,1H3/b8-7+
InChIKeyLIOVRLFVLKMSED-BQYQJAHWSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.10
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

1-(2,5-dichlorophenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 131632720
2-bromo-N'-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9340094
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(E)-3-(2-ethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
CID 75395982
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
(E)-3-(2-ethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503498
3-(2-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 76872157

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one (CID 154726872) is (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is LIOVRLFVLKMSED-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-2-22-16-6-4-3-5-11(16)7-8-15(20)13-9-12(19)10-14(18)17(13)21/h3-10,21H,2H2,1H3/b8-7+.
What are the key properties of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one?
(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 381.65 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 154726872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).