ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate

C25H34O4 — CID 155549053

IUPACethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C25H34O4/c1-6-13-25(14-7-2,20-9-11-22(26)18(4)15-20)21-10-12-23(19(5)16-21)29-17-24(27)28-8-3/h9-12,15-16,26H,6-8,13-14,17H2,1-5H3
InChIKeyQWIULWGNMUBABR-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.84
Rot. Bonds10

About ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate

ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate (PubChem CID 155549053) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
PubChem CID155549053
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Nameethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C25H34O4/c1-6-13-25(14-7-2,20-9-11-22(26)18(4)15-20)21-10-12-23(19(5)16-21)29-17-24(27)28-8-3/h9-12,15-16,26H,6-8,13-14,17H2,1-5H3
InChIKeyQWIULWGNMUBABR-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenol
CID 142882643
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
tert-butyl 2-[4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenoxy]acetate;4-(4-hydroxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 157294569
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
CID 62044482
ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
CID 174546939
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate (CID 155549053) is ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate is CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)OCC)c(C)c1.
What is the InChIKey of ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
The InChIKey is QWIULWGNMUBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-6-13-25(14-7-2,20-9-11-22(26)18(4)15-20)21-10-12-23(19(5)16-21)29-17-24(27)28-8-3/h9-12,15-16,26H,6-8,13-14,17H2,1-5H3.
What are the key properties of ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate?
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate has a molecular weight of 398.54 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate is sourced from PubChem (CID 155549053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).