bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone

C21H22O3 — CID 139631724

IUPACbis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone
SMILESC=C(C)Cc1cc(C(=O)c2ccc(O)c(CC(=C)C)c2)ccc1O
InChIInChI=1S/C21H22O3/c1-13(2)9-17-11-15(5-7-19(17)22)21(24)16-6-8-20(23)18(12-16)10-14(3)4/h5-8,11-12,22-23H,1,3,9-10H2,2,4H3
InChIKeyXNQOJALHUPHDEG-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.57
Rot. Bonds6

About bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone

bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone (PubChem CID 139631724) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone.

Molecular Properties

Compound Namebis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone
PubChem CID139631724
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namebis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone
SMILESC=C(C)Cc1cc(C(=O)c2ccc(O)c(CC(=C)C)c2)ccc1O
InChIInChI=1S/C21H22O3/c1-13(2)9-17-11-15(5-7-19(17)22)21(24)16-6-8-20(23)18(12-16)10-14(3)4/h5-8,11-12,22-23H,1,3,9-10H2,2,4H3
InChIKeyXNQOJALHUPHDEG-UHFFFAOYSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enyl)benzene-1,4-diol
CID 19744956
2,4-bis(2-methylprop-2-enyl)phenol
CID 139609254
methyl 3-bromo-4-hydroxy-5-(2-methylprop-2-enyl)benzoate;methyl 4-hydroxy-3-(2-methylprop-2-enyl)benzoate
CID 160874727
4-chloro-2-(2-methylprop-2-enyl)phenol
CID 57370913
4-[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]sulfanyl-2-(2-methylprop-2-enyl)phenol
CID 139631748
[4-hydroxy-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 71390287
2-(iodomethyl)-4-prop-1-en-2-ylphenol
CID 54302731
3-(5-benzoyl-2-hydroxyphenyl)propanoic acid
CID 14089152
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
CID 14739656
1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
CID 43788355
bis(2-ethyl-4-prop-1-en-2-ylphenyl)methanone
CID 54475373

Frequently Asked Questions

What is the IUPAC name of bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone?
The IUPAC name of bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone (CID 139631724) is bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone.
What is the SMILES notation for bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone?
The canonical SMILES for bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone is C=C(C)Cc1cc(C(=O)c2ccc(O)c(CC(=C)C)c2)ccc1O.
What is the InChIKey of bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone?
The InChIKey is XNQOJALHUPHDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-13(2)9-17-11-15(5-7-19(17)22)21(24)16-6-8-20(23)18(12-16)10-14(3)4/h5-8,11-12,22-23H,1,3,9-10H2,2,4H3.
What are the key properties of bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone?
bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone has a molecular weight of 322.40 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]methanone is sourced from PubChem (CID 139631724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).