4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione

C22H24O3 — CID 3007334

IUPAC4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(C=Cc2ccc(O)cc2)cc1)C(=O)CC
InChIInChI=1S/C22H24O3/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20,23H,3-4,15H2,1-2H3
InChIKeySEWVKYXTHRJYKR-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.68
Rot. Bonds8

About 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione

4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (PubChem CID 3007334) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
PubChem CID3007334
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1ccc(C=Cc2ccc(O)cc2)cc1)C(=O)CC
InChIInChI=1S/C22H24O3/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20,23H,3-4,15H2,1-2H3
InChIKeySEWVKYXTHRJYKR-UHFFFAOYSA-N
XLogP4.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
CID 59574067
CID 59574067
(E,4R)-4-hydroxy-5-(4-hydroxyphenyl)-1-phenylpent-1-en-3-one
CID 163942767
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671
4-(3-amino-2-methylpropyl)phenol;ethane
CID 170743294
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The IUPAC name of 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione (CID 3007334) is 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione.
What is the SMILES notation for 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The canonical SMILES for 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is CCC(=O)C(Cc1ccc(C=Cc2ccc(O)cc2)cc1)C(=O)CC.
What is the InChIKey of 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
The InChIKey is SEWVKYXTHRJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-21(24)20(22(25)4-2)15-18-9-7-16(8-10-18)5-6-17-11-13-19(23)14-12-17/h5-14,20,23H,3-4,15H2,1-2H3.
What are the key properties of 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione?
4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione has a molecular weight of 336.43 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione is sourced from PubChem (CID 3007334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).