3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline

C112H107Cl2N8O13+ — CID 91163161

IUPAC3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Cc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2C[n+]2ncn[nH]2)c1
InChIInChI=1S/C30H30ClNO4.C30H31NO3.C27H24ClNO4.C25H21N5O2/c1-20(2)16-29(21(3)33)36-30-23(9-6-12-27(30)31)18-34-25-10-7-11-26(17-25)35-19-24-15-14-22-8-4-5-13-28(22)32-24;1-3-8-26(22(2)32)18-23-9-6-10-24(17-23)20-33-28-12-7-13-29(19-28)34-21-27-16-15-25-11-4-5-14-30(25)31-27;1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22;1-2-8-21(20(7-1)15-30-27-18-26-29-30)16-31-23-9-5-10-24(14-23)32-17-22-13-12-19-6-3-4-11-25(19)28-22/h4-15,17,20,29H,16,18-19H2,1-3H3;4-7,9-17,19,26H,3,8,18,20-21H2,1-2H3;3-15,19H,16-17H2,1-2H3;1-14,18H,15-17H2/p+1
InChIKeyDUPLGGJAEQQPKN-UHFFFAOYSA-O
MW1844.04 g/mol
LogP24.62
Rot. Bonds39

About 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 91163161) has the molecular formula C112H107Cl2N8O13+ and a molecular weight of 1844.04 g/mol. Its IUPAC name is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
PubChem CID91163161
Molecular FormulaC112H107Cl2N8O13+
Molecular Weight1844.04 g/mol
Exact Mass1841.73
IUPAC Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Cc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2C[n+]2ncn[nH]2)c1
InChIInChI=1S/C30H30ClNO4.C30H31NO3.C27H24ClNO4.C25H21N5O2/c1-20(2)16-29(21(3)33)36-30-23(9-6-12-27(30)31)18-34-25-10-7-11-26(17-25)35-19-24-15-14-22-8-4-5-13-28(22)32-24;1-3-8-26(22(2)32)18-23-9-6-10-24(17-23)20-33-28-12-7-13-29(19-28)34-21-27-16-15-25-11-4-5-14-30(25)31-27;1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22;1-2-8-21(20(7-1)15-30-27-18-26-29-30)16-31-23-9-5-10-24(14-23)32-17-22-13-12-19-6-3-4-11-25(19)28-22/h4-15,17,20,29H,16,18-19H2,1-3H3;4-7,9-17,19,26H,3,8,18,20-21H2,1-2H3;3-15,19H,16-17H2,1-2H3;1-14,18H,15-17H2/p+1
InChIKeyDUPLGGJAEQQPKN-UHFFFAOYSA-O
XLogP24.62
TPSA240.52 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.04
LogP ≤ 524.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

3-[2-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one
CID 90710545
1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;2-[[3-[(3-ethylphenyl)methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 90763355
1-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline;2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid;2-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]pentanoic acid;2-[[4-[(E)-2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 91060400
3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 91476345
3-[2-Chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one
CID 91568633
1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;2-[[3-[(3-ethylphenyl)methoxy]phenoxy]methyl]quinoline;methane;2-[[3-[[3-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 157966892
3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 161637857
2-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid;dimethyl 2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanedioate;8-fluoro-2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[3-[1-hydroxy-3-naphthalen-2-yl-1-[3-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]acetic acid;methane;2-[[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]pentanoic acid;2-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]pentanoic acid
CID 161872797

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 91163161) is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is CC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CC(=O)C(CC(C)C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCC(Cc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2C[n+]2ncn[nH]2)c1.
What is the InChIKey of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is DUPLGGJAEQQPKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30ClNO4.C30H31NO3.C27H24ClNO4.C25H21N5O2/c1-20(2)16-29(21(3)33)36-30-23(9-6-12-27(30)31)18-34-25-10-7-11-26(17-25)35-19-24-15-14-22-8-4-5-13-28(22)32-24;1-3-8-26(22(2)32)18-23-9-6-10-24(17-23)20-33-28-12-7-13-29(19-28)34-21-27-16-15-25-11-4-5-14-30(25)31-27;1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22;1-2-8-21(20(7-1)15-30-27-18-26-29-30)16-31-23-9-5-10-24(14-23)32-17-22-13-12-19-6-3-4-11-25(19)28-22/h4-15,17,20,29H,16,18-19H2,1-3H3;4-7,9-17,19,26H,3,8,18,20-21H2,1-2H3;3-15,19H,16-17H2,1-2H3;1-14,18H,15-17H2/p+1.
What are the key properties of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 1844.04 g/mol, XLogP of 24.62, 39 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-5-methylhexan-2-one;3-[[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]methyl]hexan-2-one;2-[[3-[[2-(2H-tetrazol-3-ium-3-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 91163161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).