(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one

C23H18O — CID 1472122

IUPAC(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one
SMILESCc1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H18O/c1-16-11-13-17(14-12-16)15-21-22(18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)24/h2-15,22H,1H3/b21-15+/t22-/m0/s1
InChIKeyDEDMDBCEBICOKW-VAZXNAHHSA-N
MW310.40 g/mol
LogP5.41
Rot. Bonds2

About (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one

(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one (PubChem CID 1472122) has the molecular formula C23H18O and a molecular weight of 310.40 g/mol. Its IUPAC name is (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one
PubChem CID1472122
Molecular FormulaC23H18O
Molecular Weight310.40 g/mol
Exact Mass310.14
IUPAC Name(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one
SMILESCc1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H18O/c1-16-11-13-17(14-12-16)15-21-22(18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)24/h2-15,22H,1H3/b21-15+/t22-/m0/s1
InChIKeyDEDMDBCEBICOKW-VAZXNAHHSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,3S)-2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one
CID 1472144
2-[(3-methylthiophen-2-yl)methylidene]-3-phenyl-3H-inden-1-one
CID 2765439
2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
CID 4586381
(2E)-3-(cyclohexylamino)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one;methane
CID 158059340
7,14-diphenyl-7,14-dihydropentacene-5,12-dione
CID 23522309
(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one
CID 40513181
8-phenylbicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14617627
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
9-phenyl-9H-fluorene
CID 13091
2-phenyl-3-[(4-propan-2-ylphenyl)methylidene]chromen-4-one
CID 2802342
3-[(4-fluorophenyl)methylidene]-2-phenylchromen-4-one
CID 2802336
(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 91563450

Frequently Asked Questions

What is the IUPAC name of (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one?
The IUPAC name of (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one (CID 1472122) is (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one is Cc1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one?
The InChIKey is DEDMDBCEBICOKW-VAZXNAHHSA-N. The full InChI is InChI=1S/C23H18O/c1-16-11-13-17(14-12-16)15-21-22(18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)24/h2-15,22H,1H3/b21-15+/t22-/m0/s1.
What are the key properties of (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one?
(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one has a molecular weight of 310.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 1472122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).