[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone

C21H20O2 — CID 127048331

IUPAC[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone
SMILESCc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1
InChIInChI=1S/C21H20O2/c1-15-10-12-16(13-11-15)14-18-8-5-9-19(21(18)23)20(22)17-6-3-2-4-7-17/h2-4,6-7,10-14,23H,5,8-9H2,1H3/b18-14+
InChIKeyQASTZMUOEVBVJT-NBVRZTHBSA-N
MW304.39 g/mol
LogP5.26
Rot. Bonds3

About [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone

[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone (PubChem CID 127048331) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone
PubChem CID127048331
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone
SMILESCc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1
InChIInChI=1S/C21H20O2/c1-15-10-12-16(13-11-15)14-18-8-5-9-19(21(18)23)20(22)17-6-3-2-4-7-17/h2-4,6-7,10-14,23H,5,8-9H2,1H3/b18-14+
InChIKeyQASTZMUOEVBVJT-NBVRZTHBSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone (CID 127048331) is [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone is Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1.
What is the InChIKey of [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone?
The InChIKey is QASTZMUOEVBVJT-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H20O2/c1-15-10-12-16(13-11-15)14-18-8-5-9-19(21(18)23)20(22)17-6-3-2-4-7-17/h2-4,6-7,10-14,23H,5,8-9H2,1H3/b18-14+.
What are the key properties of [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone?
[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone has a molecular weight of 304.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 127048331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).