(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C29H23BBr2O3 — CID 145152227

IUPAC(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCc1ccc(/C(=C/C(=O)c2ccc(O)cc2)OB(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H23BBr2O3/c1-2-20-3-5-22(6-4-20)29(19-28(34)21-7-17-27(33)18-8-21)35-30(23-9-13-25(31)14-10-23)24-11-15-26(32)16-12-24/h3-19,33H,2H2,1H3/b29-19-
InChIKeyYZWUOHMYDLMXEB-CEUNXORHSA-N
MW590.12 g/mol
LogP6.53
Rot. Bonds8

About (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 145152227) has the molecular formula C29H23BBr2O3 and a molecular weight of 590.12 g/mol. Its IUPAC name is (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID145152227
Molecular FormulaC29H23BBr2O3
Molecular Weight590.12 g/mol
Exact Mass588.01
IUPAC Name(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCc1ccc(/C(=C/C(=O)c2ccc(O)cc2)OB(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H23BBr2O3/c1-2-20-3-5-22(6-4-20)29(19-28(34)21-7-17-27(33)18-8-21)35-30(23-9-13-25(31)14-10-23)24-11-15-26(32)16-12-24/h3-19,33H,2H2,1H3/b29-19-
InChIKeyYZWUOHMYDLMXEB-CEUNXORHSA-N
XLogP6.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-(4-bromophenyl)-3-(4-hydroxyanilino)pent-3-en-1-one
CID 2267232
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
1-bromo-4-ethylbenzene;phenol
CID 174859623
1-(4-bromophenyl)-2-(4-ethylanilino)ethanone
CID 110823643
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
1-bromo-4-ethylbenzene
CID 15313
4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
CID 3092062
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide
CID 10566473
3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 4012700
1-bromo-4-ethylbenzene;N-methylmethanamine
CID 143984882

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 145152227) is (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is CCc1ccc(/C(=C/C(=O)c2ccc(O)cc2)OB(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is YZWUOHMYDLMXEB-CEUNXORHSA-N. The full InChI is InChI=1S/C29H23BBr2O3/c1-2-20-3-5-22(6-4-20)29(19-28(34)21-7-17-27(33)18-8-21)35-30(23-9-13-25(31)14-10-23)24-11-15-26(32)16-12-24/h3-19,33H,2H2,1H3/b29-19-.
What are the key properties of (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 590.12 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 145152227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).