(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate

C21H14ClNO4 — CID 8730847

IUPAC(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCc3cc4ccccc4nc3Cl)cc(=O)c2c1
InChIInChI=1S/C21H14ClNO4/c1-12-6-7-18-15(8-12)17(24)10-19(27-18)21(25)26-11-14-9-13-4-2-3-5-16(13)23-20(14)22/h2-10H,11H2,1H3
InChIKeyRJLMGLUOZCHCHB-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.66
Rot. Bonds3

About (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate

(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8730847) has the molecular formula C21H14ClNO4 and a molecular weight of 379.80 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8730847
Molecular FormulaC21H14ClNO4
Molecular Weight379.80 g/mol
Exact Mass379.06
IUPAC Name(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)OCc3cc4ccccc4nc3Cl)cc(=O)c2c1
InChIInChI=1S/C21H14ClNO4/c1-12-6-7-18-15(8-12)17(24)10-19(27-18)21(25)26-11-14-9-13-4-2-3-5-16(13)23-20(14)22/h2-10H,11H2,1H3
InChIKeyRJLMGLUOZCHCHB-UHFFFAOYSA-N
XLogP4.66
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 8729661
(4-carbamoylphenyl)methyl 6-methyl-4-oxochromene-2-carboxylate
CID 27190530
(2-ethoxyphenyl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 8877344
(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507914
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
CID 2492029
[2-(2-fluorophenyl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729035
2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 27706048
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384418
6-methyl-N'-(2-naphthalen-1-ylacetyl)-4-oxochromene-2-carbohydrazide
CID 42386965
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate (CID 8730847) is (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)OCc3cc4ccccc4nc3Cl)cc(=O)c2c1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is RJLMGLUOZCHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4/c1-12-6-7-18-15(8-12)17(24)10-19(27-18)21(25)26-11-14-9-13-4-2-3-5-16(13)23-20(14)22/h2-10H,11H2,1H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate?
(2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 379.80 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8730847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).