methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate

C21H26O4 — CID 71043044

IUPACmethyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate
SMILESCCCC(C)c1ccc(COc2ccc(CC(=O)OC)c(O)c2)cc1
InChIInChI=1S/C21H26O4/c1-4-5-15(2)17-8-6-16(7-9-17)14-25-19-11-10-18(20(22)13-19)12-21(23)24-3/h6-11,13,15,22H,4-5,12,14H2,1-3H3
InChIKeyOEWPGVFDNOJTOX-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.59
Rot. Bonds8

About methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate

methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate (PubChem CID 71043044) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate
PubChem CID71043044
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate
SMILESCCCC(C)c1ccc(COc2ccc(CC(=O)OC)c(O)c2)cc1
InChIInChI=1S/C21H26O4/c1-4-5-15(2)17-8-6-16(7-9-17)14-25-19-11-10-18(20(22)13-19)12-21(23)24-3/h6-11,13,15,22H,4-5,12,14H2,1-3H3
InChIKeyOEWPGVFDNOJTOX-UHFFFAOYSA-N
XLogP4.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate (CID 71043044) is methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate is CCCC(C)c1ccc(COc2ccc(CC(=O)OC)c(O)c2)cc1.
What is the InChIKey of methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate?
The InChIKey is OEWPGVFDNOJTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-5-15(2)17-8-6-16(7-9-17)14-25-19-11-10-18(20(22)13-19)12-21(23)24-3/h6-11,13,15,22H,4-5,12,14H2,1-3H3.
What are the key properties of methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate?
methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate has a molecular weight of 342.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-4-[(4-pentan-2-ylphenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 71043044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).