2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate

C106H94N4O21 — CID 158644509

IUPAC2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate
SMILESC=C(O)COc1c(C)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Oc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O.COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1OCC(=O)O.O=C(O)Oc1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H27NO5.C27H23NO7.C27H25NO4.C24H19NO5/c1-2-8-27(28(30)31)34-26-14-6-4-10-21(26)18-32-23-11-7-12-24(17-23)33-19-22-16-15-20-9-3-5-13-25(20)29-22;1-32-27(31)23-12-9-18(13-25(23)35-17-26(29)30)15-33-21-6-4-7-22(14-21)34-16-20-11-10-19-5-2-3-8-24(19)28-20;1-19-7-5-9-22(27(19)32-16-20(2)29)17-30-24-10-6-11-25(15-24)31-18-23-14-13-21-8-3-4-12-26(21)28-23;26-24(27)30-23-8-4-2-6-18(23)15-28-20-11-13-21(14-12-20)29-16-19-10-9-17-5-1-3-7-22(17)25-19/h3-7,9-17,27H,2,8,18-19H2,1H3,(H,30,31);2-14H,15-17H2,1H3,(H,29,30);3-15,29H,2,16-18H2,1H3;1-14H,15-16H2,(H,26,27)
InChIKeyIAUKAWMUEAEOOM-UHFFFAOYSA-N
MW1759.92 g/mol
LogP22.27
Rot. Bonds37

About 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate

2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate (PubChem CID 158644509) has the molecular formula C106H94N4O21 and a molecular weight of 1759.92 g/mol. Its IUPAC name is 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate
PubChem CID158644509
Molecular FormulaC106H94N4O21
Molecular Weight1759.92 g/mol
Exact Mass1758.64
IUPAC Name2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate
SMILESC=C(O)COc1c(C)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Oc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O.COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1OCC(=O)O.O=C(O)Oc1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H27NO5.C27H23NO7.C27H25NO4.C24H19NO5/c1-2-8-27(28(30)31)34-26-14-6-4-10-21(26)18-32-23-11-7-12-24(17-23)33-19-22-16-15-20-9-3-5-13-25(20)29-22;1-32-27(31)23-12-9-18(13-25(23)35-17-26(29)30)15-33-21-6-4-7-22(14-21)34-16-20-11-10-19-5-2-3-8-24(19)28-20;1-19-7-5-9-22(27(19)32-16-20(2)29)17-30-24-10-6-11-25(15-24)31-18-23-14-13-21-8-3-4-12-26(21)28-23;26-24(27)30-23-8-4-2-6-18(23)15-28-20-11-13-21(14-12-20)29-16-19-10-9-17-5-1-3-7-22(17)25-19/h3-7,9-17,27H,2,8,18-19H2,1H3,(H,30,31);2-14H,15-17H2,1H3,(H,29,30);3-15,29H,2,16-18H2,1H3;1-14H,15-16H2,(H,26,27)
InChIKeyIAUKAWMUEAEOOM-UHFFFAOYSA-N
XLogP22.27
TPSA320.75 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.92
LogP ≤ 522.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate with MolForge

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Related Compounds

4-Oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-carboxylic acid
CID 15675878
4-Oxo-8-[4-(quinolin-2-ylmethoxy)-phenoxymethyl]-chroman-2-carboxylic acid
CID 15675883
4-Oxo-7-[4-(quinolin-2-ylmethoxy)-phenoxymethyl]-chroman-2-carboxylic acid
CID 15675886
4-Oxo-7-[3-(quinolin-2-ylmethoxy)-phenoxymethyl]-chroman-2-carboxylic acid ethyl ester
CID 44292483
4-Oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
CID 15675880
2-[3,4-Bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid
CID 134910472
3-(Carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 10139373
2-[6-Acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid
CID 10163913
2-[2-Methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid
CID 10183873
2-[2-Methoxycarbonyl-5-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid
CID 10205610
4-Oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
CID 14842369
4-Oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
CID 14842370

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate?
The IUPAC name of 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate (CID 158644509) is 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate.
What is the SMILES notation for 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate?
The canonical SMILES for 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate is C=C(O)COc1c(C)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Oc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O.COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1OCC(=O)O.O=C(O)Oc1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate?
The InChIKey is IAUKAWMUEAEOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5.C27H23NO7.C27H25NO4.C24H19NO5/c1-2-8-27(28(30)31)34-26-14-6-4-10-21(26)18-32-23-11-7-12-24(17-23)33-19-22-16-15-20-9-3-5-13-25(20)29-22;1-32-27(31)23-12-9-18(13-25(23)35-17-26(29)30)15-33-21-6-4-7-22(14-21)34-16-20-11-10-19-5-2-3-8-24(19)28-20;1-19-7-5-9-22(27(19)32-16-20(2)29)17-30-24-10-6-11-25(15-24)31-18-23-14-13-21-8-3-4-12-26(21)28-23;26-24(27)30-23-8-4-2-6-18(23)15-28-20-11-13-21(14-12-20)29-16-19-10-9-17-5-1-3-7-22(17)25-19/h3-7,9-17,27H,2,8,18-19H2,1H3,(H,30,31);2-14H,15-17H2,1H3,(H,29,30);3-15,29H,2,16-18H2,1H3;1-14H,15-16H2,(H,26,27).
What are the key properties of 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate?
2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate has a molecular weight of 1759.92 g/mol, XLogP of 22.27, 37 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxycarbonyl-5-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]prop-1-en-2-ol;2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 158644509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).