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

C16H14O2 — CID 13400421

IUPAC2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(/C=C/c2ccc(O)c(=O)cc2)cc1
InChIInChI=1S/C16H14O2/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(17)16(18)11-9-14/h2-11H,1H3,(H,17,18)/b7-6+
InChIKeyXGNUCCHCHGABFP-VOTSOKGWSA-N
MW238.29 g/mol
LogP3.23
Rot. Bonds2

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

2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 13400421) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID13400421
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(/C=C/c2ccc(O)c(=O)cc2)cc1
InChIInChI=1S/C16H14O2/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(17)16(18)11-9-14/h2-11H,1H3,(H,17,18)/b7-6+
InChIKeyXGNUCCHCHGABFP-VOTSOKGWSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 161370689
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[4-(4-methylphenyl)buta-1,3-dienyl]phenol
CID 87425519
N-hydroxy-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]acetamide
CID 125464018
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium
CID 102059663

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (CID 13400421) is 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is Cc1ccc(/C=C/c2ccc(O)c(=O)cc2)cc1.
What is the InChIKey of 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is XGNUCCHCHGABFP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14O2/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(17)16(18)11-9-14/h2-11H,1H3,(H,17,18)/b7-6+.
What are the key properties of 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 238.29 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13400421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).