(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one

C24H18Cl2O2 — CID 142542402

IUPAC(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
SMILESCc1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1
InChIInChI=1S/C24H18Cl2O2/c1-15-2-4-16(5-3-15)14-28-22-6-7-23-18(12-22)11-19(24(23)27)8-17-9-20(25)13-21(26)10-17/h2-10,12-13H,11,14H2,1H3/b19-8+
InChIKeyWKBZCOMNODHVDM-UFWORHAWSA-N
MW409.31 g/mol
LogP6.70
Rot. Bonds4

About (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one

(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one (PubChem CID 142542402) has the molecular formula C24H18Cl2O2 and a molecular weight of 409.31 g/mol. Its IUPAC name is (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
PubChem CID142542402
Molecular FormulaC24H18Cl2O2
Molecular Weight409.31 g/mol
Exact Mass408.07
IUPAC Name(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
SMILESCc1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1
InChIInChI=1S/C24H18Cl2O2/c1-15-2-4-16(5-3-15)14-28-22-6-7-23-18(12-22)11-19(24(23)27)8-17-9-20(25)13-21(26)10-17/h2-10,12-13H,11,14H2,1H3/b19-8+
InChIKeyWKBZCOMNODHVDM-UFWORHAWSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 56.70
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

4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
CID 154934644
(2E)-2-[(3,5-dichlorophenyl)methylidene]-3-methylidene-6-[[4-(methylsulfonylmethyl)phenyl]methoxy]-1H-indene
CID 138464686
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-(2-hydroxyacetyl)phenyl]methoxy]-3H-inden-1-one;(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methoxy]-3H-inden-1-one;4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzoic acid
CID 159642516
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126372814
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
(2E)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3H-inden-1-one
CID 126377452
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromophenyl)methoxy]-3,4-dihydronaphthalen-1-one;(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 164993394
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one (CID 142542402) is (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one is Cc1ccc(COc2ccc3c(c2)C/C(=C\c2cc(Cl)cc(Cl)c2)C3=O)cc1.
What is the InChIKey of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one?
The InChIKey is WKBZCOMNODHVDM-UFWORHAWSA-N. The full InChI is InChI=1S/C24H18Cl2O2/c1-15-2-4-16(5-3-15)14-28-22-6-7-23-18(12-22)11-19(24(23)27)8-17-9-20(25)13-21(26)10-17/h2-10,12-13H,11,14H2,1H3/b19-8+.
What are the key properties of (2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one?
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one has a molecular weight of 409.31 g/mol, XLogP of 6.70, 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-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one is sourced from PubChem (CID 142542402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).