2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one

C58H58N2O9 — CID 91130242

IUPAC2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
SMILESCCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.CCCC(Oc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O
InChIInChI=1S/C29H29NO5.C29H29NO4/c1-3-7-27(29(31)32)35-28-20(2)8-6-10-22(28)18-33-24-14-16-25(17-15-24)34-19-23-13-12-21-9-4-5-11-26(21)30-23;1-3-8-29(21(2)31)34-27-13-6-9-22(17-27)19-32-25-11-7-12-26(18-25)33-20-24-16-15-23-10-4-5-14-28(23)30-24/h4-6,8-17,27H,3,7,18-19H2,1-2H3,(H,31,32);4-7,9-18,29H,3,8,19-20H2,1-2H3
InChIKeyHSVHUJDUOIMNAN-UHFFFAOYSA-N
MW927.11 g/mol
LogP12.86
Rot. Bonds22

About 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one

2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one (PubChem CID 91130242) has the molecular formula C58H58N2O9 and a molecular weight of 927.11 g/mol. Its IUPAC name is 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one.

Molecular Properties

Compound Name2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
PubChem CID91130242
Molecular FormulaC58H58N2O9
Molecular Weight927.11 g/mol
Exact Mass926.41
IUPAC Name2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
SMILESCCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.CCCC(Oc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O
InChIInChI=1S/C29H29NO5.C29H29NO4/c1-3-7-27(29(31)32)35-28-20(2)8-6-10-22(28)18-33-24-14-16-25(17-15-24)34-19-23-13-12-21-9-4-5-11-26(21)30-23;1-3-8-29(21(2)31)34-27-13-6-9-22(17-27)19-32-25-11-7-12-26(18-25)33-20-24-16-15-23-10-4-5-14-28(23)30-24/h4-6,8-17,27H,3,7,18-19H2,1-2H3,(H,31,32);4-7,9-18,29H,3,8,19-20H2,1-2H3
InChIKeyHSVHUJDUOIMNAN-UHFFFAOYSA-N
XLogP12.86
TPSA135.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.11
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
The IUPAC name of 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one (CID 91130242) is 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one.
What is the SMILES notation for 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
The canonical SMILES for 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one is CCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.CCCC(Oc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O.
What is the InChIKey of 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
The InChIKey is HSVHUJDUOIMNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5.C29H29NO4/c1-3-7-27(29(31)32)35-28-20(2)8-6-10-22(28)18-33-24-14-16-25(17-15-24)34-19-23-13-12-21-9-4-5-11-26(21)30-23;1-3-8-29(21(2)31)34-27-13-6-9-22(17-27)19-32-25-11-7-12-26(18-25)33-20-24-16-15-23-10-4-5-14-28(23)30-24/h4-6,8-17,27H,3,7,18-19H2,1-2H3,(H,31,32);4-7,9-18,29H,3,8,19-20H2,1-2H3.
What are the key properties of 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one?
2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one has a molecular weight of 927.11 g/mol, XLogP of 12.86, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one is sourced from PubChem (CID 91130242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).