bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate

C99H63N5O25 — CID 157232925

IUPACbis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
SMILESCc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1.Cc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1.Cc1ccccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O.Cc1ccccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O.Cc1oc2c(c1C(=O)Oc1ccccc1)C(=O)c1ncccc1C2=O
InChIInChI=1S/4C20H13NO5.C19H11NO5/c2*1-10-5-3-6-12(9-10)26-20(24)14-11(2)25-19-15(14)18(23)16-13(17(19)22)7-4-8-21-16;2*1-10-6-3-4-8-13(10)26-20(24)14-11(2)25-19-15(14)18(23)16-12(17(19)22)7-5-9-21-16;1-10-13(19(23)25-11-6-3-2-4-7-11)14-17(22)15-12(8-5-9-20-15)16(21)18(14)24-10/h4*3-9H,1-2H3;2-9H,1H3
InChIKeyAUHQHDPFYMEDAJ-UHFFFAOYSA-N
MW1722.60 g/mol
LogP16.12
Rot. Bonds10

About bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate

bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate (PubChem CID 157232925) has the molecular formula C99H63N5O25 and a molecular weight of 1722.60 g/mol. Its IUPAC name is bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate.

Molecular Properties

Compound Namebis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
PubChem CID157232925
Molecular FormulaC99H63N5O25
Molecular Weight1722.60 g/mol
Exact Mass1721.38
IUPAC Namebis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate
SMILESCc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1.Cc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1.Cc1ccccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O.Cc1ccccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O.Cc1oc2c(c1C(=O)Oc1ccccc1)C(=O)c1ncccc1C2=O
InChIInChI=1S/4C20H13NO5.C19H11NO5/c2*1-10-5-3-6-12(9-10)26-20(24)14-11(2)25-19-15(14)18(23)16-13(17(19)22)7-4-8-21-16;2*1-10-6-3-4-8-13(10)26-20(24)14-11(2)25-19-15(14)18(23)16-12(17(19)22)7-5-9-21-16;1-10-13(19(23)25-11-6-3-2-4-7-11)14-17(22)15-12(8-5-9-20-15)16(21)18(14)24-10/h4*3-9H,1-2H3;2-9H,1H3
InChIKeyAUHQHDPFYMEDAJ-UHFFFAOYSA-N
XLogP16.12
TPSA432.35 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.60
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4,9-dioxofuro[3,2-g]quinoline-3-carboxylate
CID 14895315
(3-methylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7901076
(2-hydroxyphenyl) 5-formyl-2-methyl-4-(3-methylpyridine-2-carbonyl)furan-3-carboxylate
CID 146539005
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
6-(2-methylphenoxy)carbonylpyridine-2-carboxylic acid
CID 117212805
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
quinolin-8-yl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648374
1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
CID 144750310
[5-chloro-2-(3-methyl-2-pyridinyl)phenyl] benzoate
CID 132516583
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
(2-methylphenyl) 3-butoxybenzoate
CID 23012315

Frequently Asked Questions

What is the IUPAC name of bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
The IUPAC name of bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate (CID 157232925) is bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate.
What is the SMILES notation for bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
The canonical SMILES for bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate is Cc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1.Cc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1.Cc1ccccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O.Cc1ccccc1OC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O.Cc1oc2c(c1C(=O)Oc1ccccc1)C(=O)c1ncccc1C2=O.
What is the InChIKey of bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
The InChIKey is AUHQHDPFYMEDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H13NO5.C19H11NO5/c2*1-10-5-3-6-12(9-10)26-20(24)14-11(2)25-19-15(14)18(23)16-13(17(19)22)7-4-8-21-16;2*1-10-6-3-4-8-13(10)26-20(24)14-11(2)25-19-15(14)18(23)16-12(17(19)22)7-5-9-21-16;1-10-13(19(23)25-11-6-3-2-4-7-11)14-17(22)15-12(8-5-9-20-15)16(21)18(14)24-10/h4*3-9H,1-2H3;2-9H,1H3.
What are the key properties of bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate?
bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate has a molecular weight of 1722.60 g/mol, XLogP of 16.12, 10 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);bis((3-methylphenyl) 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate);phenyl 2-methyl-4,9-dioxofuro[2,3-g]quinoline-3-carboxylate is sourced from PubChem (CID 157232925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).