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

C22H21O9+ — CID 147068976

IUPAC2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
SMILESCC(Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1)C(=O)[OH2+]
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)/p+1
InChIKeyBERCLWHQYBPGIB-UHFFFAOYSA-O
MW429.40 g/mol
LogP1.96
Rot. Bonds10

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

2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium (PubChem CID 147068976) has the molecular formula C22H21O9+ and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium.

Molecular Properties

Compound Name2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
PubChem CID147068976
Molecular FormulaC22H21O9+
Molecular Weight429.40 g/mol
Exact Mass429.12
IUPAC Name2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
SMILESCC(Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1)C(=O)[OH2+]
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)/p+1
InChIKeyBERCLWHQYBPGIB-UHFFFAOYSA-O
XLogP1.96
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 147068977
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
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
CID 125121099
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
CID 59205630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium?
The IUPAC name of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium (CID 147068976) is 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium.
What is the SMILES notation for 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium?
The canonical SMILES for 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium is CC(Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1)C(=O)[OH2+].
What is the InChIKey of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium?
The InChIKey is BERCLWHQYBPGIB-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium?
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium has a molecular weight of 429.40 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 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]propanoyloxidanium is sourced from PubChem (CID 147068976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).