(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one

C23H17BrO2 — CID 126372814

IUPAC(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)Cc2ccccc21
InChIInChI=1S/C23H17BrO2/c24-20-10-8-16(9-11-20)15-26-21-6-3-4-17(13-21)12-19-14-18-5-1-2-7-22(18)23(19)25/h1-13H,14-15H2/b19-12+
InChIKeyODHZPCSIUSXJPG-XDHOZWIPSA-N
MW405.29 g/mol
LogP5.85
Rot. Bonds4

About (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one

(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one (PubChem CID 126372814) has the molecular formula C23H17BrO2 and a molecular weight of 405.29 g/mol. Its IUPAC name is (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
PubChem CID126372814
Molecular FormulaC23H17BrO2
Molecular Weight405.29 g/mol
Exact Mass404.04
IUPAC Name(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)Cc2ccccc21
InChIInChI=1S/C23H17BrO2/c24-20-10-8-16(9-11-20)15-26-21-6-3-4-17(13-21)12-19-14-18-5-1-2-7-22(18)23(19)25/h1-13H,14-15H2/b19-12+
InChIKeyODHZPCSIUSXJPG-XDHOZWIPSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
CID 5358072
(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one
CID 126377452
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
2-[[3-[3-(diethylamino)propoxy]phenyl]methylidene]-3H-inden-1-one
CID 54193339
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 6013554
(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
CID 2697157
4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
CID 154934644
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
CID 142542402
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 126394548
(2E)-2-[[4-(2-phosphanylethyl)phenyl]methylidene]-3H-inden-1-one
CID 20753697

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one (CID 126372814) is (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one is O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one?
The InChIKey is ODHZPCSIUSXJPG-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H17BrO2/c24-20-10-8-16(9-11-20)15-26-21-6-3-4-17(13-21)12-19-14-18-5-1-2-7-22(18)23(19)25/h1-13H,14-15H2/b19-12+.
What are the key properties of (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one?
(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one has a molecular weight of 405.29 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 126372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).