3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid

C28H22N2O6 — CID 10504961

IUPAC3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
SMILESNCCOc1c(-c2ccc(OCc3ccc4ccccc4n3)cc2)oc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C28H22N2O6/c29-14-15-34-27-24(31)21-5-3-6-22(28(32)33)26(21)36-25(27)18-9-12-20(13-10-18)35-16-19-11-8-17-4-1-2-7-23(17)30-19/h1-13H,14-16,29H2,(H,32,33)
InChIKeyTXWHHLWHPQAEDC-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.62
Rot. Bonds8

About 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid

3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid (PubChem CID 10504961) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
PubChem CID10504961
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid
SMILESNCCOc1c(-c2ccc(OCc3ccc4ccccc4n3)cc2)oc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C28H22N2O6/c29-14-15-34-27-24(31)21-5-3-6-22(28(32)33)26(21)36-25(27)18-9-12-20(13-10-18)35-16-19-11-8-17-4-1-2-7-23(17)30-19/h1-13H,14-16,29H2,(H,32,33)
InChIKeyTXWHHLWHPQAEDC-UHFFFAOYSA-N
XLogP4.62
TPSA124.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The IUPAC name of 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid (CID 10504961) is 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The canonical SMILES for 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid is NCCOc1c(-c2ccc(OCc3ccc4ccccc4n3)cc2)oc2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
The InChIKey is TXWHHLWHPQAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c29-14-15-34-27-24(31)21-5-3-6-22(28(32)33)26(21)36-25(27)18-9-12-20(13-10-18)35-16-19-11-8-17-4-1-2-7-23(17)30-19/h1-13H,14-16,29H2,(H,32,33).
What are the key properties of 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid?
3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-4-oxo-2-[4-(quinolin-2-ylmethoxy)phenyl]chromene-8-carboxylic acid is sourced from PubChem (CID 10504961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).