2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid

C101H83Cl3N4O20 — CID 157141867

IUPAC2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid
SMILESCc1cccc(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1OCC(=O)O.O=C(O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)COc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)COc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H23NO5.3C25H20ClNO5/c1-18-5-4-7-20(26(18)32-17-25(28)29)15-30-22-11-13-23(14-12-22)31-16-21-10-9-19-6-2-3-8-24(19)27-21;26-22-9-3-6-18(25(22)32-16-24(28)29)14-30-20-7-4-8-21(13-20)31-15-19-12-11-17-5-1-2-10-23(17)27-19;26-19-9-11-24(32-16-25(28)29)18(12-19)14-30-21-5-3-6-22(13-21)31-15-20-10-8-17-4-1-2-7-23(17)27-20;26-19-6-12-24(32-16-25(28)29)18(13-19)14-30-21-8-10-22(11-9-21)31-15-20-7-5-17-3-1-2-4-23(17)27-20/h2-14H,15-17H2,1H3,(H,28,29);3*1-13H,14-16H2,(H,28,29)
InChIKeyAKGXLXKLBMDSTE-UHFFFAOYSA-N
MW1779.14 g/mol
LogP21.69
Rot. Bonds36

About 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid

2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid (PubChem CID 157141867) has the molecular formula C101H83Cl3N4O20 and a molecular weight of 1779.14 g/mol. Its IUPAC name is 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid
PubChem CID157141867
Molecular FormulaC101H83Cl3N4O20
Molecular Weight1779.14 g/mol
Exact Mass1776.47
IUPAC Name2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid
SMILESCc1cccc(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1OCC(=O)O.O=C(O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)COc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)COc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H23NO5.3C25H20ClNO5/c1-18-5-4-7-20(26(18)32-17-25(28)29)15-30-22-11-13-23(14-12-22)31-16-21-10-9-19-6-2-3-8-24(19)27-21;26-22-9-3-6-18(25(22)32-16-24(28)29)14-30-20-7-4-8-21(13-20)31-15-19-12-11-17-5-1-2-10-23(17)27-19;26-19-9-11-24(32-16-25(28)29)18(12-19)14-30-21-5-3-6-22(13-21)31-15-20-10-8-17-4-1-2-7-23(17)27-20;26-19-6-12-24(32-16-25(28)29)18(13-19)14-30-21-8-10-22(11-9-21)31-15-20-7-5-17-3-1-2-4-23(17)27-20/h2-14H,15-17H2,1H3,(H,28,29);3*1-13H,14-16H2,(H,28,29)
InChIKeyAKGXLXKLBMDSTE-UHFFFAOYSA-N
XLogP21.69
TPSA311.52 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001779.14
LogP ≤ 521.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid (CID 157141867) is 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid is Cc1cccc(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1OCC(=O)O.O=C(O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)COc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1.O=C(O)COc1ccc(Cl)cc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid?
The InChIKey is AKGXLXKLBMDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5.3C25H20ClNO5/c1-18-5-4-7-20(26(18)32-17-25(28)29)15-30-22-11-13-23(14-12-22)31-16-21-10-9-19-6-2-3-8-24(19)27-21;26-22-9-3-6-18(25(22)32-16-24(28)29)14-30-20-7-4-8-21(13-20)31-15-19-12-11-17-5-1-2-10-23(17)27-19;26-19-9-11-24(32-16-25(28)29)18(12-19)14-30-21-5-3-6-22(13-21)31-15-20-10-8-17-4-1-2-7-23(17)27-20;26-19-6-12-24(32-16-25(28)29)18(13-19)14-30-21-8-10-22(11-9-21)31-15-20-7-5-17-3-1-2-4-23(17)27-20/h2-14H,15-17H2,1H3,(H,28,29);3*1-13H,14-16H2,(H,28,29).
What are the key properties of 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid?
2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid has a molecular weight of 1779.14 g/mol, XLogP of 21.69, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 157141867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).