(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one

C24H21BrO4 — CID 127047361

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1
InChIInChI=1S/C24H21BrO4/c1-2-28-22-14-12-19(25)15-18(22)11-13-21(27)24-20(26)9-6-10-23(24)29-16-17-7-4-3-5-8-17/h3-15,26H,2,16H2,1H3/b13-11+
InChIKeyWZDRZFYYAYZSJF-ACCUITESSA-N
MW453.33 g/mol
LogP6.03
Rot. Bonds8

About (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 127047361) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID127047361
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1
InChIInChI=1S/C24H21BrO4/c1-2-28-22-14-12-19(25)15-18(22)11-13-21(27)24-20(26)9-6-10-23(24)29-16-17-7-4-3-5-8-17/h3-15,26H,2,16H2,1H3/b13-11+
InChIKeyWZDRZFYYAYZSJF-ACCUITESSA-N
XLogP6.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.03
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

(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 71735015
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567639
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
(Z)-3-hydroxy-1-(2-hydroxy-6-phenylmethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 142707866
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one (CID 127047361) is (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one is CCOc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is WZDRZFYYAYZSJF-ACCUITESSA-N. The full InChI is InChI=1S/C24H21BrO4/c1-2-28-22-14-12-19(25)15-18(22)11-13-21(27)24-20(26)9-6-10-23(24)29-16-17-7-4-3-5-8-17/h3-15,26H,2,16H2,1H3/b13-11+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 453.33 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 127047361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).