2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

C49H40N2O8 — CID 70388720

IUPAC2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.O=C(O)c1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H21NO4.C24H19NO4/c1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20;26-24(27)22-7-3-1-6-18(22)15-28-20-11-13-21(14-12-20)29-16-19-10-9-17-5-2-4-8-23(17)25-19/h2-14H,15-16H2,1H3,(H,27,28);1-14H,15-16H2,(H,26,27)
InChIKeyCOEOZEDQSFFFFU-UHFFFAOYSA-N
MW784.87 g/mol
LogP10.49
Rot. Bonds14

About 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 70388720) has the molecular formula C49H40N2O8 and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID70388720
Molecular FormulaC49H40N2O8
Molecular Weight784.87 g/mol
Exact Mass784.28
IUPAC Name2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.O=C(O)c1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H21NO4.C24H19NO4/c1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20;26-24(27)22-7-3-1-6-18(22)15-28-20-11-13-21(14-12-20)29-16-19-10-9-17-5-2-4-8-23(17)25-19/h2-14H,15-16H2,1H3,(H,27,28);1-14H,15-16H2,(H,26,27)
InChIKeyCOEOZEDQSFFFFU-UHFFFAOYSA-N
XLogP10.49
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 9935613
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CID 9952064
CID 9952064
CID 10156907
CID 10156907
CID 10506295
CID 10506295
CID 10506952
CID 10506952
CID 10554919
CID 10554919
CID 10574284
CID 10574284
CID 10597634
CID 10597634
CID 10627461
CID 10627461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 70388720) is 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is Cc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.O=C(O)c1ccccc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is COEOZEDQSFFFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4.C24H19NO4/c1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20;26-24(27)22-7-3-1-6-18(22)15-28-20-11-13-21(14-12-20)29-16-19-10-9-17-5-2-4-8-23(17)25-19/h2-14H,15-16H2,1H3,(H,27,28);1-14H,15-16H2,(H,26,27).
What are the key properties of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 784.87 g/mol, XLogP of 10.49, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 70388720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).