[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate

C21H24O3 — CID 134193104

IUPAC[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CO)ccc1-c1ccc(CCC)cc1
InChIInChI=1S/C21H24O3/c1-4-5-16-6-9-18(10-7-16)20-11-8-17(13-22)12-19(20)14-24-21(23)15(2)3/h6-12,22H,2,4-5,13-14H2,1,3H3
InChIKeyOPWAPWDRKMNJJG-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.42
Rot. Bonds7

About [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate

[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134193104) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID134193104
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CO)ccc1-c1ccc(CCC)cc1
InChIInChI=1S/C21H24O3/c1-4-5-16-6-9-18(10-7-16)20-11-8-17(13-22)12-19(20)14-24-21(23)15(2)3/h6-12,22H,2,4-5,13-14H2,1,3H3
InChIKeyOPWAPWDRKMNJJG-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
[5-[4-(hydroxymethyl)-2-methylphenyl]-2-propylphenyl]methyl 2-methylprop-2-enoate
CID 134193246
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218
[3-ethyl-4-(4-propylphenyl)phenyl]methanol
CID 90163510
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114
2-[2-(hydroxymethyl)-5-(4-propylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193047
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 155156142

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate (CID 134193104) is [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CO)ccc1-c1ccc(CCC)cc1.
What is the InChIKey of [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is OPWAPWDRKMNJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-5-16-6-9-18(10-7-16)20-11-8-17(13-22)12-19(20)14-24-21(23)15(2)3/h6-12,22H,2,4-5,13-14H2,1,3H3.
What are the key properties of [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate?
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 324.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).