4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde

C24H16Cl2O3 — CID 154934644

IUPAC4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
SMILESO=Cc1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1
InChIInChI=1S/C24H16Cl2O3/c25-20-8-17(9-21(26)12-20)7-19-10-18-11-22(5-6-23(18)24(19)28)29-14-16-3-1-15(13-27)2-4-16/h1-9,11-13H,10,14H2/b19-7+
InChIKeyDAQDCRWEXRYTAQ-FBCYGCLPSA-N
MW423.30 g/mol
LogP6.21
Rot. Bonds5

About 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde

4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde (PubChem CID 154934644) has the molecular formula C24H16Cl2O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde.

Molecular Properties

Compound Name4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
PubChem CID154934644
Molecular FormulaC24H16Cl2O3
Molecular Weight423.30 g/mol
Exact Mass422.05
IUPAC Name4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
SMILESO=Cc1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1
InChIInChI=1S/C24H16Cl2O3/c25-20-8-17(9-21(26)12-20)7-19-10-18-11-22(5-6-23(18)24(19)28)29-14-16-3-1-15(13-27)2-4-16/h1-9,11-13H,10,14H2/b19-7+
InChIKeyDAQDCRWEXRYTAQ-FBCYGCLPSA-N
XLogP6.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde?
The IUPAC name of 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde (CID 154934644) is 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde.
What is the SMILES notation for 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde?
The canonical SMILES for 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde is O=Cc1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.
What is the InChIKey of 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde?
The InChIKey is DAQDCRWEXRYTAQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C24H16Cl2O3/c25-20-8-17(9-21(26)12-20)7-19-10-18-11-22(5-6-23(18)24(19)28)29-14-16-3-1-15(13-27)2-4-16/h1-9,11-13H,10,14H2/b19-7+.
What are the key properties of 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde?
4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde has a molecular weight of 423.30 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde is sourced from PubChem (CID 154934644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).