4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid

C27H21NO6 — CID 15675883

IUPAC4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C1CC(C(=O)O)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21
InChIInChI=1S/C27H21NO6/c29-24-14-25(27(30)31)34-26-18(5-3-6-22(24)26)15-32-20-10-12-21(13-11-20)33-16-19-9-8-17-4-1-2-7-23(17)28-19/h1-13,25H,14-16H2,(H,30,31)
InChIKeyDQRDRFUEDPODHS-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.81
Rot. Bonds7

About 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid

4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid (PubChem CID 15675883) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid
PubChem CID15675883
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid
SMILESO=C1CC(C(=O)O)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21
InChIInChI=1S/C27H21NO6/c29-24-14-25(27(30)31)34-26-18(5-3-6-22(24)26)15-32-20-10-12-21(13-11-20)33-16-19-9-8-17-4-1-2-7-23(17)28-19/h1-13,25H,14-16H2,(H,30,31)
InChIKeyDQRDRFUEDPODHS-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-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid?
The IUPAC name of 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid (CID 15675883) is 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid is O=C1CC(C(=O)O)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21.
What is the InChIKey of 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid?
The InChIKey is DQRDRFUEDPODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c29-24-14-25(27(30)31)34-26-18(5-3-6-22(24)26)15-32-20-10-12-21(13-11-20)33-16-19-9-8-17-4-1-2-7-23(17)28-19/h1-13,25H,14-16H2,(H,30,31).
What are the key properties of 4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid?
4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-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-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]-2,3-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 15675883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).