(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate

C22H16ClNO4 — CID 55730152

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4nc(Cl)ccc4c3)cc(=O)oc2c1C
InChIInChI=1S/C22H16ClNO4/c1-12-3-6-17-16(10-20(25)28-21(17)13(12)2)11-27-22(26)15-4-7-18-14(9-15)5-8-19(23)24-18/h3-10H,11H2,1-2H3
InChIKeyOTCVIEZPCDTQTP-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.97
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55730152) has the molecular formula C22H16ClNO4 and a molecular weight of 393.83 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
PubChem CID55730152
Molecular FormulaC22H16ClNO4
Molecular Weight393.83 g/mol
Exact Mass393.08
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4nc(Cl)ccc4c3)cc(=O)oc2c1C
InChIInChI=1S/C22H16ClNO4/c1-12-3-6-17-16(10-20(25)28-21(17)13(12)2)11-27-22(26)15-4-7-18-14(9-15)5-8-19(23)24-18/h3-10H,11H2,1-2H3
InChIKeyOTCVIEZPCDTQTP-UHFFFAOYSA-N
XLogP4.97
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3315105
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848426
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4235611
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42039268
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate (CID 55730152) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate is Cc1ccc2c(COC(=O)c3ccc4nc(Cl)ccc4c3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is OTCVIEZPCDTQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4/c1-12-3-6-17-16(10-20(25)28-21(17)13(12)2)11-27-22(26)15-4-7-18-14(9-15)5-8-19(23)24-18/h3-10H,11H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).