(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate

C22H20N2O6 — CID 8536483

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C22H20N2O6/c1-3-18-20(13(2)17-6-4-5-7-19(17)23-18)22(25)29-11-15-9-16(24(26)27)8-14-10-28-12-30-21(14)15/h4-9H,3,10-12H2,1-2H3
InChIKeyBPLHCQLHUXGUCB-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.24
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 8536483) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID8536483
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C22H20N2O6/c1-3-18-20(13(2)17-6-4-5-7-19(17)23-18)22(25)29-11-15-9-16(24(26)27)8-14-10-28-12-30-21(14)15/h4-9H,3,10-12H2,1-2H3
InChIKeyBPLHCQLHUXGUCB-UHFFFAOYSA-N
XLogP4.24
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2402243
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18199777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 4842349
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(2-methoxy-5-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501206

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate (CID 8536483) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is BPLHCQLHUXGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-3-18-20(13(2)17-6-4-5-7-19(17)23-18)22(25)29-11-15-9-16(24(26)27)8-14-10-28-12-30-21(14)15/h4-9H,3,10-12H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8536483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).