(Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one

C29H21BrO2 — CID 139192893

IUPAC(Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one
SMILESO=C(C(/C(=C\c1ccccc1)c1ccccc1)=C(\O)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C29H21BrO2/c30-26-19-11-10-18-24(26)29(32)27(28(31)23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h1-20,31H/b25-20-,28-27-
InChIKeyHUUPHEPTAQSYMR-GNAGIPHVSA-N
MW481.39 g/mol
LogP7.84
Rot. Bonds6

About (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one

(Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one (PubChem CID 139192893) has the molecular formula C29H21BrO2 and a molecular weight of 481.39 g/mol. Its IUPAC name is (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one.

Molecular Properties

Compound Name(Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one
PubChem CID139192893
Molecular FormulaC29H21BrO2
Molecular Weight481.39 g/mol
Exact Mass480.07
IUPAC Name(Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one
SMILESO=C(C(/C(=C\c1ccccc1)c1ccccc1)=C(\O)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C29H21BrO2/c30-26-19-11-10-18-24(26)29(32)27(28(31)23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h1-20,31H/b25-20-,28-27-
InChIKeyHUUPHEPTAQSYMR-GNAGIPHVSA-N
XLogP7.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-[3-(4-Bromophenyl)propanoyl]phenyl]acetyl]phenyl]benzoic acid
CID 464238
[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127049329
[(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127050582
Benzoic acid, 2-bromo-, diphenylsilylene ester
CID 3075961
Benzoic acid, 4-bromo-, diphenylsilylene ester
CID 3075962
2-[3-(4-Bromophenyl)propyl]-3-hydroxy-naphthalene-1,4-dione
CID 502600
3-[(2-Bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 289850
2'-Bromo-[1,1'-biphenyl]-2-carboxylic acid
CID 18546493
Copper 1,3-diphenyl-1,3-propanedionate
CID 102601909
dihydroxy-bis[(Z)-3-oxo-1,3-diphenyl-prop-1-enoxy]titanium
CID 6477791
difluoro-bis[(Z)-3-oxo-1,3-diphenyl-prop-1-enoxy]titanium
CID 6477794
(Z)-3-bis(4-bromophenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 140927378

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one?
The IUPAC name of (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one (CID 139192893) is (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one.
What is the SMILES notation for (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one?
The canonical SMILES for (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one is O=C(C(/C(=C\c1ccccc1)c1ccccc1)=C(\O)c1ccccc1)c1ccccc1Br.
What is the InChIKey of (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one?
The InChIKey is HUUPHEPTAQSYMR-GNAGIPHVSA-N. The full InChI is InChI=1S/C29H21BrO2/c30-26-19-11-10-18-24(26)29(32)27(28(31)23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)20-21-12-4-1-5-13-21/h1-20,31H/b25-20-,28-27-.
What are the key properties of (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one?
(Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one has a molecular weight of 481.39 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-1-(2-bromophenyl)-2-[hydroxy(phenyl)methylidene]-3,4-diphenylbut-3-en-1-one is sourced from PubChem (CID 139192893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).