2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione

C24H17BrO3 — CID 2716431

IUPAC2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
SMILESCc1cccc(COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2Br)c1
InChIInChI=1S/C24H17BrO3/c1-15-5-4-6-17(11-15)14-28-22-10-9-16(13-21(22)25)12-20-23(26)18-7-2-3-8-19(18)24(20)27/h2-13H,14H2,1H3
InChIKeyPMQZGZMVOJZKGH-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.80
Rot. Bonds4

About 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione

2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione (PubChem CID 2716431) has the molecular formula C24H17BrO3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
PubChem CID2716431
Molecular FormulaC24H17BrO3
Molecular Weight433.30 g/mol
Exact Mass432.04
IUPAC Name2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
SMILESCc1cccc(COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2Br)c1
InChIInChI=1S/C24H17BrO3/c1-15-5-4-6-17(11-15)14-28-22-10-9-16(13-21(22)25)12-20-23(26)18-7-2-3-8-19(18)24(20)27/h2-13H,14H2,1H3
InChIKeyPMQZGZMVOJZKGH-UHFFFAOYSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131782
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1329735
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 46496581
(3Z)-3-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 6270186
3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126256539
(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126125228
2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126248278
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665421
2-[(4E)-4-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126240559

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione (CID 2716431) is 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione is Cc1cccc(COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2Br)c1.
What is the InChIKey of 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The InChIKey is PMQZGZMVOJZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO3/c1-15-5-4-6-17(11-15)14-28-22-10-9-16(13-21(22)25)12-20-23(26)18-7-2-3-8-19(18)24(20)27/h2-13H,14H2,1H3.
What are the key properties of 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione has a molecular weight of 433.30 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 2716431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).