3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid

C22H26O7 — CID 18443275

IUPAC3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
SMILESCOc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccccc1C(C)=O
InChIInChI=1S/C22H26O7/c1-15(23)17-7-4-5-8-18(17)28-11-6-12-29-19-10-9-16(13-20(19)26-2)14-21(27-3)22(24)25/h4-5,7-10,13,21H,6,11-12,14H2,1-3H3,(H,24,25)
InChIKeyOEKKFTHNKHRFDN-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.39
Rot. Bonds12

About 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid

3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid (PubChem CID 18443275) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
PubChem CID18443275
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
SMILESCOc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccccc1C(C)=O
InChIInChI=1S/C22H26O7/c1-15(23)17-7-4-5-8-18(17)28-11-6-12-29-19-10-9-16(13-20(19)26-2)14-21(27-3)22(24)25/h4-5,7-10,13,21H,6,11-12,14H2,1-3H3,(H,24,25)
InChIKeyOEKKFTHNKHRFDN-UHFFFAOYSA-N
XLogP3.39
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
1-[2-[4-(2-methoxy-4-methylphenoxy)butoxy]phenyl]ethanone
CID 2899242
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid (CID 18443275) is 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid is COc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccccc1C(C)=O.
What is the InChIKey of 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
The InChIKey is OEKKFTHNKHRFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-15(23)17-7-4-5-8-18(17)28-11-6-12-29-19-10-9-16(13-20(19)26-2)14-21(27-3)22(24)25/h4-5,7-10,13,21H,6,11-12,14H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid has a molecular weight of 402.44 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18443275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).