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

C95H94O30 — CID 162073277

IUPAC2-[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
SMILESCC(=O)C(C)Oc1ccc(-c2coc3cc(OCCCCCC(=O)O)ccc3c2=O)cc1.CC(=O)C(C)Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1.CC(=O)CCCCCOc1ccc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cc1.CC(=O)CCOc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C25H26O7.C24H24O7.2C23H22O8/c1-16(26)17(2)32-19-9-7-18(8-10-19)22-15-31-23-14-20(11-12-21(23)25(22)29)30-13-5-3-4-6-24(27)28;1-16(25)5-3-2-4-12-29-18-8-6-17(7-9-18)21-14-31-22-13-19(30-15-23(26)27)10-11-20(22)24(21)28;1-14(24)15(2)31-17-5-3-16(4-6-17)20-12-30-21-11-18(7-8-19(21)23(20)27)29-10-9-28-13-22(25)26;1-15(24)8-9-29-17-4-2-16(3-5-17)20-13-31-21-12-18(6-7-19(21)23(20)27)30-11-10-28-14-22(25)26/h7-12,14-15,17H,3-6,13H2,1-2H3,(H,27,28);6-11,13-14H,2-5,12,15H2,1H3,(H,26,27);3-8,11-12,15H,9-10,13H2,1-2H3,(H,25,26);2-7,12-13H,8-11,14H2,1H3,(H,25,26)
InChIKeyZBJIGRGHNHVVPB-UHFFFAOYSA-N
MW1715.77 g/mol
LogP15.89
Rot. Bonds43

About 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

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 (PubChem CID 162073277) has the molecular formula C95H94O30 and a molecular weight of 1715.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162073277
Molecular FormulaC95H94O30
Molecular Weight1715.77 g/mol
Exact Mass1714.58
IUPAC Name2-[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
SMILESCC(=O)C(C)Oc1ccc(-c2coc3cc(OCCCCCC(=O)O)ccc3c2=O)cc1.CC(=O)C(C)Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1.CC(=O)CCCCCOc1ccc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cc1.CC(=O)CCOc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1
InChIInChI=1S/C25H26O7.C24H24O7.2C23H22O8/c1-16(26)17(2)32-19-9-7-18(8-10-19)22-15-31-23-14-20(11-12-21(23)25(22)29)30-13-5-3-4-6-24(27)28;1-16(25)5-3-2-4-12-29-18-8-6-17(7-9-18)21-14-31-22-13-19(30-15-23(26)27)10-11-20(22)24(21)28;1-14(24)15(2)31-17-5-3-16(4-6-17)20-12-30-21-11-18(7-8-19(21)23(20)27)29-10-9-28-13-22(25)26;1-15(24)8-9-29-17-4-2-16(3-5-17)20-13-31-21-12-18(6-7-19(21)23(20)27)30-11-10-28-14-22(25)26/h7-12,14-15,17H,3-6,13H2,1-2H3,(H,27,28);6-11,13-14H,2-5,12,15H2,1H3,(H,26,27);3-8,11-12,15H,9-10,13H2,1-2H3,(H,25,26);2-7,12-13H,8-11,14H2,1H3,(H,25,26)
InChIKeyZBJIGRGHNHVVPB-UHFFFAOYSA-N
XLogP15.89
TPSA430.62 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.77
LogP ≤ 515.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 147068977
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
CID 147068976
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
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
2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
CID 59205630
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
7-hex-5-enoxy-3-(4-hex-5-enoxyphenyl)chromen-4-one
CID 11811829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(C)Oc1ccc(-c2coc3cc(OCCCCCC(=O)O)ccc3c2=O)cc1.CC(=O)C(C)Oc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1.CC(=O)CCCCCOc1ccc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cc1.CC(=O)CCOc1ccc(-c2coc3cc(OCCOCC(=O)O)ccc3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is ZBJIGRGHNHVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7.C24H24O7.2C23H22O8/c1-16(26)17(2)32-19-9-7-18(8-10-19)22-15-31-23-14-20(11-12-21(23)25(22)29)30-13-5-3-4-6-24(27)28;1-16(25)5-3-2-4-12-29-18-8-6-17(7-9-18)21-14-31-22-13-19(30-15-23(26)27)10-11-20(22)24(21)28;1-14(24)15(2)31-17-5-3-16(4-6-17)20-12-30-21-11-18(7-8-19(21)23(20)27)29-10-9-28-13-22(25)26;1-15(24)8-9-29-17-4-2-16(3-5-17)20-13-31-21-12-18(6-7-19(21)23(20)27)30-11-10-28-14-22(25)26/h7-12,14-15,17H,3-6,13H2,1-2H3,(H,27,28);6-11,13-14H,2-5,12,15H2,1H3,(H,26,27);3-8,11-12,15H,9-10,13H2,1-2H3,(H,25,26);2-7,12-13H,8-11,14H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 1715.77 g/mol, XLogP of 15.89, 43 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162073277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).