3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one

C19H12ClNO4 — CID 54676429

IUPAC3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C19H12ClNO4/c20-14-9-10(17(22)16-11(14)5-3-7-21-16)8-13-18(23)12-4-1-2-6-15(12)25-19(13)24/h1-7,9,22-23H,8H2
InChIKeyUQBQPUZGMONRLE-UHFFFAOYSA-N
MW353.76 g/mol
LogP4.00
Rot. Bonds2

About 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one

3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54676429) has the molecular formula C19H12ClNO4 and a molecular weight of 353.76 g/mol. Its IUPAC name is 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54676429
Molecular FormulaC19H12ClNO4
Molecular Weight353.76 g/mol
Exact Mass353.05
IUPAC Name3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C19H12ClNO4/c20-14-9-10(17(22)16-11(14)5-3-7-21-16)8-13-18(23)12-4-1-2-6-15(12)25-19(13)24/h1-7,9,22-23H,8H2
InChIKeyUQBQPUZGMONRLE-UHFFFAOYSA-N
XLogP4.00
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one (CID 54676429) is 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O.
What is the InChIKey of 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is UQBQPUZGMONRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO4/c20-14-9-10(17(22)16-11(14)5-3-7-21-16)8-13-18(23)12-4-1-2-6-15(12)25-19(13)24/h1-7,9,22-23H,8H2.
What are the key properties of 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one?
3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 353.76 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54676429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).