2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid

C18H20O5 — CID 156719126

IUPAC2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
SMILESCOc1cc(CCCc2cccc(OCC(=O)O)c2)ccc1O
InChIInChI=1S/C18H20O5/c1-22-17-11-14(8-9-16(17)19)5-2-4-13-6-3-7-15(10-13)23-12-18(20)21/h3,6-11,19H,2,4-5,12H2,1H3,(H,20,21)
InChIKeyDQQYQYALXJJXAT-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.04
Rot. Bonds8

About 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid

2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid (PubChem CID 156719126) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
PubChem CID156719126
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
SMILESCOc1cc(CCCc2cccc(OCC(=O)O)c2)ccc1O
InChIInChI=1S/C18H20O5/c1-22-17-11-14(8-9-16(17)19)5-2-4-13-6-3-7-15(10-13)23-12-18(20)21/h3,6-11,19H,2,4-5,12H2,1H3,(H,20,21)
InChIKeyDQQYQYALXJJXAT-UHFFFAOYSA-N
XLogP3.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-(2-hydroxy-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719095
2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 156719111
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
CID 170058578
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55638373

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid (CID 156719126) is 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid is COc1cc(CCCc2cccc(OCC(=O)O)c2)ccc1O.
What is the InChIKey of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid?
The InChIKey is DQQYQYALXJJXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-22-17-11-14(8-9-16(17)19)5-2-4-13-6-3-7-15(10-13)23-12-18(20)21/h3,6-11,19H,2,4-5,12H2,1H3,(H,20,21).
What are the key properties of 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid?
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid has a molecular weight of 316.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 156719126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).