methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid

C45H48N2O8 — CID 157213046

IUPACmethyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
SMILESCOC(=O)c1c(C)cccc1COCCCOCc1ccc2ccccc2n1.Cc1cccc(COCCCOCc2ccc3ccccc3n2)c1C(=O)O
InChIInChI=1S/C23H25NO4.C22H23NO4/c1-17-7-5-9-19(22(17)23(25)26-2)15-27-13-6-14-28-16-20-12-11-18-8-3-4-10-21(18)24-20;1-16-6-4-8-18(21(16)22(24)25)14-26-12-5-13-27-15-19-11-10-17-7-2-3-9-20(17)23-19/h3-5,7-12H,6,13-16H2,1-2H3;2-4,6-11H,5,12-15H2,1H3,(H,24,25)
InChIKeyASCJQKPDJYRIFE-UHFFFAOYSA-N
MW744.89 g/mol
LogP8.82
Rot. Bonds18

About methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid

methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid (PubChem CID 157213046) has the molecular formula C45H48N2O8 and a molecular weight of 744.89 g/mol. Its IUPAC name is methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
PubChem CID157213046
Molecular FormulaC45H48N2O8
Molecular Weight744.89 g/mol
Exact Mass744.34
IUPAC Namemethyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
SMILESCOC(=O)c1c(C)cccc1COCCCOCc1ccc2ccccc2n1.Cc1cccc(COCCCOCc2ccc3ccccc3n2)c1C(=O)O
InChIInChI=1S/C23H25NO4.C22H23NO4/c1-17-7-5-9-19(22(17)23(25)26-2)15-27-13-6-14-28-16-20-12-11-18-8-3-4-10-21(18)24-20;1-16-6-4-8-18(21(16)22(24)25)14-26-12-5-13-27-15-19-11-10-17-7-2-3-9-20(17)23-19/h3-5,7-12H,6,13-16H2,1-2H3;2-4,6-11H,5,12-15H2,1H3,(H,24,25)
InChIKeyASCJQKPDJYRIFE-UHFFFAOYSA-N
XLogP8.82
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid with MolForge

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Related Compounds

methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate
CID 18008059
2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
CID 174451431
2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid
CID 21014301
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
CID 68592642
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421
methyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241371
2-(dodecoxymethyl)quinoline
CID 14754989
methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
CID 90826345
5-[[5-(quinolin-2-ylmethoxymethyl)furan-2-yl]methoxy]pentan-2-one
CID 20597909
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
CID 68617677
5-[[5-(quinolin-2-ylmethoxymethyl)furan-2-yl]methoxy]pent-1-en-2-ol
CID 142024751
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid?
The IUPAC name of methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid (CID 157213046) is methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid?
The canonical SMILES for methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid is COC(=O)c1c(C)cccc1COCCCOCc1ccc2ccccc2n1.Cc1cccc(COCCCOCc2ccc3ccccc3n2)c1C(=O)O.
What is the InChIKey of methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid?
The InChIKey is ASCJQKPDJYRIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4.C22H23NO4/c1-17-7-5-9-19(22(17)23(25)26-2)15-27-13-6-14-28-16-20-12-11-18-8-3-4-10-21(18)24-20;1-16-6-4-8-18(21(16)22(24)25)14-26-12-5-13-27-15-19-11-10-17-7-2-3-9-20(17)23-19/h3-5,7-12H,6,13-16H2,1-2H3;2-4,6-11H,5,12-15H2,1H3,(H,24,25).
What are the key properties of methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid?
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid has a molecular weight of 744.89 g/mol, XLogP of 8.82, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid is sourced from PubChem (CID 157213046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).