2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid

C22H20O9 — CID 147068977

IUPAC2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C22H20O9/c1-13(22(26)27)31-15-4-2-14(3-5-15)18-11-30-19-10-16(6-7-17(19)21(18)25)29-9-8-28-12-20(23)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24)(H,26,27)
InChIKeyBERCLWHQYBPGIB-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.79
Rot. Bonds10

About 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid

2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid (PubChem CID 147068977) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
PubChem CID147068977
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1)C(=O)O
InChIInChI=1S/C22H20O9/c1-13(22(26)27)31-15-4-2-14(3-5-15)18-11-30-19-10-16(6-7-17(19)21(18)25)29-9-8-28-12-20(23)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24)(H,26,27)
InChIKeyBERCLWHQYBPGIB-UHFFFAOYSA-N
XLogP2.79
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
CID 147068976
2-[2-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;6-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyhexanoic acid;2-[2-[4-oxo-3-[4-(3-oxobutoxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;2-[4-oxo-3-[4-(6-oxoheptoxy)phenyl]chromen-7-yl]oxyacetic acid
CID 162073277
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
CID 125121099
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121207
(2S)-2-[4-[5,7-bis[(1R)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121208
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid (CID 147068977) is 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid is CC(Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
The InChIKey is BERCLWHQYBPGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O9/c1-13(22(26)27)31-15-4-2-14(3-5-15)18-11-30-19-10-16(6-7-17(19)21(18)25)29-9-8-28-12-20(23)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid has a molecular weight of 428.39 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 147068977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).