2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid

C18H20O5 — CID 20678011

IUPAC2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
SMILESCOc1ccc(C(C)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C18H20O5/c1-12(16-9-8-15(21-2)10-17(16)22-3)13-4-6-14(7-5-13)23-11-18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20)
InChIKeyDUITYRFCOGXFAL-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.32
Rot. Bonds7

About 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid

2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid (PubChem CID 20678011) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
PubChem CID20678011
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
SMILESCOc1ccc(C(C)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C18H20O5/c1-12(16-9-8-15(21-2)10-17(16)22-3)13-4-6-14(7-5-13)23-11-18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20)
InChIKeyDUITYRFCOGXFAL-UHFFFAOYSA-N
XLogP3.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
CID 87765719
1-[1-(4-fluorophenyl)ethyl]-2,4-dimethoxybenzene
CID 132933151
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494
2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid
CID 123763811
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
2-[1-(2-methoxy-4-propan-2-ylphenyl)ethoxy]acetic acid
CID 112514676
1-(2,4-dimethoxyphenyl)ethanethiol
CID 43124104
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid (CID 20678011) is 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid is COc1ccc(C(C)c2ccc(OCC(=O)O)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid?
The InChIKey is DUITYRFCOGXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12(16-9-8-15(21-2)10-17(16)22-3)13-4-6-14(7-5-13)23-11-18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid?
2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid has a molecular weight of 316.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 20678011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).