4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid

C27H21NO6 — CID 15675878

IUPAC4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C1CC(C(=O)O)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIInChI=1S/C27H21NO6/c29-24-14-26(27(30)31)34-25-13-21(10-11-22(24)25)32-15-17-4-3-6-20(12-17)33-16-19-9-8-18-5-1-2-7-23(18)28-19/h1-13,26H,14-16H2,(H,30,31)
InChIKeyLPZJRXGKARUVCP-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.81
Rot. Bonds7

About 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid

4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid (PubChem CID 15675878) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
PubChem CID15675878
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C1CC(C(=O)O)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIInChI=1S/C27H21NO6/c29-24-14-26(27(30)31)34-25-13-21(10-11-22(24)25)32-15-17-4-3-6-20(12-17)33-16-19-9-8-18-5-1-2-7-23(18)28-19/h1-13,26H,14-16H2,(H,30,31)
InChIKeyLPZJRXGKARUVCP-UHFFFAOYSA-N
XLogP4.81
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
The IUPAC name of 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid (CID 15675878) is 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid is O=C1CC(C(=O)O)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21.
What is the InChIKey of 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
The InChIKey is LPZJRXGKARUVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c29-24-14-26(27(30)31)34-25-13-21(10-11-22(24)25)32-15-17-4-3-6-20(12-17)33-16-19-9-8-18-5-1-2-7-23(18)28-19/h1-13,26H,14-16H2,(H,30,31).
What are the key properties of 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 15675878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).