(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one

C23H16Br2O2 — CID 126377452

IUPAC(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)Cc2ccccc21
InChIInChI=1S/C23H16Br2O2/c24-20-11-16(10-18-13-17-8-4-5-9-19(17)22(18)26)12-21(25)23(20)27-14-15-6-2-1-3-7-15/h1-12H,13-14H2/b18-10+
InChIKeyNZPRHKBKOIMFQT-VCHYOVAHSA-N
MW484.19 g/mol
LogP6.61
Rot. Bonds4

About (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one

(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 126377452) has the molecular formula C23H16Br2O2 and a molecular weight of 484.19 g/mol. Its IUPAC name is (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID126377452
Molecular FormulaC23H16Br2O2
Molecular Weight484.19 g/mol
Exact Mass481.95
IUPAC Name(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)Cc2ccccc21
InChIInChI=1S/C23H16Br2O2/c24-20-11-16(10-18-13-17-8-4-5-9-19(17)22(18)26)12-21(25)23(20)27-14-15-6-2-1-3-7-15/h1-12H,13-14H2/b18-10+
InChIKeyNZPRHKBKOIMFQT-VCHYOVAHSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 56.61
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-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126372814
(2E)-2-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3H-inden-1-one
CID 7947208
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
(2E)-2-[(2-bromophenyl)methylidene]-3H-inden-1-one
CID 2623394
(2E)-2-[(4-phenylphenyl)methylidene]-3H-inden-1-one
CID 6251160
(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
CID 2697157
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
(2E)-2-[[4-(2-phosphanylethyl)phenyl]methylidene]-3H-inden-1-one
CID 20753697
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
CID 142542402
4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
CID 154934644
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one (CID 126377452) is (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one is O=C1/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is NZPRHKBKOIMFQT-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H16Br2O2/c24-20-11-16(10-18-13-17-8-4-5-9-19(17)22(18)26)12-21(25)23(20)27-14-15-6-2-1-3-7-15/h1-12H,13-14H2/b18-10+.
What are the key properties of (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 484.19 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 126377452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).