methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate

C20H14ClN3O5 — CID 16732168

IUPACmethyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C20H14ClN3O5/c1-29-20(28)11-4-2-10(3-5-11)9-24-19(27)15-16(18(26)23-24)22-14-8-12(21)6-7-13(14)17(15)25/h2-8H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyQDJOQDJWGUVCQX-UHFFFAOYSA-N
MW411.80 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate

methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate (PubChem CID 16732168) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate
PubChem CID16732168
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Namemethyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C20H14ClN3O5/c1-29-20(28)11-4-2-10(3-5-11)9-24-19(27)15-16(18(26)23-24)22-14-8-12(21)6-7-13(14)17(15)25/h2-8H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyQDJOQDJWGUVCQX-UHFFFAOYSA-N
XLogP2.02
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate (CID 16732168) is methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate is COC(=O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1.
What is the InChIKey of methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate?
The InChIKey is QDJOQDJWGUVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c1-29-20(28)11-4-2-10(3-5-11)9-24-19(27)15-16(18(26)23-24)22-14-8-12(21)6-7-13(14)17(15)25/h2-8H,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate?
methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate has a molecular weight of 411.80 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate is sourced from PubChem (CID 16732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).