(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one

C26H22Br2O3 — CID 139234445

IUPAC(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C2CC(O)CC(c3ccc(Br)cc3)O2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H22Br2O3/c27-21-10-6-18(7-11-21)24(30)14-3-17-1-4-19(5-2-17)25-15-23(29)16-26(31-25)20-8-12-22(28)13-9-20/h1-14,23,25-26,29H,15-16H2/b14-3+
InChIKeySCIZTTIXPLJMME-LZWSPWQCSA-N
MW542.27 g/mol
LogP7.06
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one (PubChem CID 139234445) has the molecular formula C26H22Br2O3 and a molecular weight of 542.27 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one
PubChem CID139234445
Molecular FormulaC26H22Br2O3
Molecular Weight542.27 g/mol
Exact Mass539.99
IUPAC Name(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C2CC(O)CC(c3ccc(Br)cc3)O2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H22Br2O3/c27-21-10-6-18(7-11-21)24(30)14-3-17-1-4-19(5-2-17)25-15-23(29)16-26(31-25)20-8-12-22(28)13-9-20/h1-14,23,25-26,29H,15-16H2/b14-3+
InChIKeySCIZTTIXPLJMME-LZWSPWQCSA-N
XLogP7.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.27
LogP ≤ 57.06
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

3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
(2S,4R,6R)-2-(4-bromophenyl)-6-phenyloxan-4-ol
CID 101086395
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
CID 139077109

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one (CID 139234445) is (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C2CC(O)CC(c3ccc(Br)cc3)O2)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one?
The InChIKey is SCIZTTIXPLJMME-LZWSPWQCSA-N. The full InChI is InChI=1S/C26H22Br2O3/c27-21-10-6-18(7-11-21)24(30)14-3-17-1-4-19(5-2-17)25-15-23(29)16-26(31-25)20-8-12-22(28)13-9-20/h1-14,23,25-26,29H,15-16H2/b14-3+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one has a molecular weight of 542.27 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 139234445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).