[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate

C20H22O4 — CID 68986403

IUPAC[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C)c(Cc2ccc(OC3CC3)cc2)c(O)c1
InChIInChI=1S/C20H22O4/c1-13-9-16(12-23-14(2)21)11-20(22)19(13)10-15-3-5-17(6-4-15)24-18-7-8-18/h3-6,9,11,18,22H,7-8,10,12H2,1-2H3
InChIKeyMLWYBQLJYMSHCW-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.90
Rot. Bonds6

About [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate

[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate (PubChem CID 68986403) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate
PubChem CID68986403
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C)c(Cc2ccc(OC3CC3)cc2)c(O)c1
InChIInChI=1S/C20H22O4/c1-13-9-16(12-23-14(2)21)11-20(22)19(13)10-15-3-5-17(6-4-15)24-18-7-8-18/h3-6,9,11,18,22H,7-8,10,12H2,1-2H3
InChIKeyMLWYBQLJYMSHCW-UHFFFAOYSA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-cyclopropyloxyphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68988840
[3-chloro-4-[(4-ethoxyphenyl)methyl]-5-hydroxyphenyl]methyl acetate
CID 68990563
[4-[(4-ethylphenyl)methyl]-3-fluoro-5-hydroxyphenyl]methyl acetate
CID 68987644
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
2-(4-cyclopentyloxyphenyl)acetamide
CID 82493829
[4-[4-[4-(hydroxymethyl)phenoxy]cyclohexyl]oxyphenyl]methanol
CID 118229832
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
(4-hydroxynaphthalen-2-yl)methyl acetate
CID 150198029
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
CID 59656939
1-(4-cyclopentyloxyphenyl)propan-2-ol
CID 80502782

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate?
The IUPAC name of [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate (CID 68986403) is [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate.
What is the SMILES notation for [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate?
The canonical SMILES for [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate is CC(=O)OCc1cc(C)c(Cc2ccc(OC3CC3)cc2)c(O)c1.
What is the InChIKey of [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate?
The InChIKey is MLWYBQLJYMSHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-13-9-16(12-23-14(2)21)11-20(22)19(13)10-15-3-5-17(6-4-15)24-18-7-8-18/h3-6,9,11,18,22H,7-8,10,12H2,1-2H3.
What are the key properties of [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate?
[4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate has a molecular weight of 326.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyclopropyloxyphenyl)methyl]-3-hydroxy-5-methylphenyl]methyl acetate is sourced from PubChem (CID 68986403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).