2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one

C16H14O3 — CID 12681155

IUPAC2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(/C=C/c2ccc(O)c(=O)cc2)cc1
InChIInChI=1S/C16H14O3/c1-19-14-8-4-12(5-9-14)2-3-13-6-10-15(17)16(18)11-7-13/h2-11H,1H3,(H,17,18)/b3-2+
InChIKeyJEUNLEKICLHGFQ-NSCUHMNNSA-N
MW254.28 g/mol
LogP2.93
Rot. Bonds3

About 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one

2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 12681155) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID12681155
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(/C=C/c2ccc(O)c(=O)cc2)cc1
InChIInChI=1S/C16H14O3/c1-19-14-8-4-12(5-9-14)2-3-13-6-10-15(17)16(18)11-7-13/h2-11H,1H3,(H,17,18)/b3-2+
InChIKeyJEUNLEKICLHGFQ-NSCUHMNNSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 13400421
2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 71387303
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 15189859
1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(4-methoxyphenyl)urea
CID 16659630
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one
CID 170558154
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
1-methoxy-4-prop-1-enylbenzene
CID 67322568

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (CID 12681155) is 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is COc1ccc(/C=C/c2ccc(O)c(=O)cc2)cc1.
What is the InChIKey of 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is JEUNLEKICLHGFQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H14O3/c1-19-14-8-4-12(5-9-14)2-3-13-6-10-15(17)16(18)11-7-13/h2-11H,1H3,(H,17,18)/b3-2+.
What are the key properties of 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 254.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12681155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).