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

C73H59N3O12 — CID 161418651

IUPAC3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)c1ccc(COCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.O=C(O)c1ccc(Oc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIInChI=1S/2C25H21NO4.C23H17NO4/c1-17-13-20(25(27)28)10-12-24(17)30-15-18-5-4-7-22(14-18)29-16-21-11-9-19-6-2-3-8-23(19)26-21;27-25(28)21-10-8-18(9-11-21)15-29-16-19-4-3-6-23(14-19)30-17-22-13-12-20-5-1-2-7-24(20)26-22;25-23(26)17-9-12-19(13-10-17)28-21-6-3-5-20(14-21)27-15-18-11-8-16-4-1-2-7-22(16)24-18/h2-14H,15-16H2,1H3,(H,27,28);1-14H,15-17H2,(H,27,28);1-14H,15H2,(H,25,26)
InChIKeyVWKWJNCHNUKXSN-UHFFFAOYSA-N
MW1170.28 g/mol
LogP15.93
Rot. Bonds21

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

3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid (PubChem CID 161418651) has the molecular formula C73H59N3O12 and a molecular weight of 1170.28 g/mol. Its IUPAC name is 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid
PubChem CID161418651
Molecular FormulaC73H59N3O12
Molecular Weight1170.28 g/mol
Exact Mass1169.41
IUPAC Name3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)c1ccc(COCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.O=C(O)c1ccc(Oc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIInChI=1S/2C25H21NO4.C23H17NO4/c1-17-13-20(25(27)28)10-12-24(17)30-15-18-5-4-7-22(14-18)29-16-21-11-9-19-6-2-3-8-23(19)26-21;27-25(28)21-10-8-18(9-11-21)15-29-16-19-4-3-6-23(14-19)30-17-22-13-12-20-5-1-2-7-24(20)26-22;25-23(26)17-9-12-19(13-10-17)28-21-6-3-5-20(14-21)27-15-18-11-8-16-4-1-2-7-22(16)24-18/h2-14H,15-16H2,1H3,(H,27,28);1-14H,15-17H2,(H,27,28);1-14H,15H2,(H,25,26)
InChIKeyVWKWJNCHNUKXSN-UHFFFAOYSA-N
XLogP15.93
TPSA205.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.28
LogP ≤ 515.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid (CID 161418651) is 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid is Cc1cc(C(=O)O)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.O=C(O)c1ccc(COCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.O=C(O)c1ccc(Oc2cccc(OCc3ccc4ccccc4n3)c2)cc1.
What is the InChIKey of 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid?
The InChIKey is VWKWJNCHNUKXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21NO4.C23H17NO4/c1-17-13-20(25(27)28)10-12-24(17)30-15-18-5-4-7-22(14-18)29-16-21-11-9-19-6-2-3-8-23(19)26-21;27-25(28)21-10-8-18(9-11-21)15-29-16-19-4-3-6-23(14-19)30-17-22-13-12-20-5-1-2-7-24(20)26-22;25-23(26)17-9-12-19(13-10-17)28-21-6-3-5-20(14-21)27-15-18-11-8-16-4-1-2-7-22(16)24-18/h2-14H,15-16H2,1H3,(H,27,28);1-14H,15-17H2,(H,27,28);1-14H,15H2,(H,25,26).
What are the key properties of 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid?
3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid has a molecular weight of 1170.28 g/mol, XLogP of 15.93, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid is sourced from PubChem (CID 161418651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).