3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid

C32H31NO6 — CID 67896608

IUPAC3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid
SMILESCCC(CC(=O)O)C1(C)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
InChIInChI=1S/C32H31NO6/c1-3-23(16-31(35)36)32(2)18-29(34)27-14-13-26(17-30(27)39-32)37-19-21-7-6-9-25(15-21)38-20-24-12-11-22-8-4-5-10-28(22)33-24/h4-15,17,23H,3,16,18-20H2,1-2H3,(H,35,36)
InChIKeyOVFUMNMZENAQBA-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.62
Rot. Bonds10

About 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid

3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid (PubChem CID 67896608) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid
PubChem CID67896608
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid
SMILESCCC(CC(=O)O)C1(C)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1
InChIInChI=1S/C32H31NO6/c1-3-23(16-31(35)36)32(2)18-29(34)27-14-13-26(17-30(27)39-32)37-19-21-7-6-9-25(15-21)38-20-24-12-11-22-8-4-5-10-28(22)33-24/h4-15,17,23H,3,16,18-20H2,1-2H3,(H,35,36)
InChIKeyOVFUMNMZENAQBA-UHFFFAOYSA-N
XLogP6.62
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid?
The IUPAC name of 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid (CID 67896608) is 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid.
What is the SMILES notation for 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid?
The canonical SMILES for 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid is CCC(CC(=O)O)C1(C)CC(=O)c2ccc(OCc3cccc(OCc4ccc5ccccc5n4)c3)cc2O1.
What is the InChIKey of 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid?
The InChIKey is OVFUMNMZENAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO6/c1-3-23(16-31(35)36)32(2)18-29(34)27-14-13-26(17-30(27)39-32)37-19-21-7-6-9-25(15-21)38-20-24-12-11-22-8-4-5-10-28(22)33-24/h4-15,17,23H,3,16,18-20H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid?
3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid has a molecular weight of 525.60 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-3H-chromen-2-yl]pentanoic acid is sourced from PubChem (CID 67896608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).