(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

C27H19N3O6 — CID 1424730

IUPAC(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIInChI=1S/C27H19N3O6/c1-15-7-10-18(27(33)36-14-17-8-11-19(12-9-17)30(34)35)13-22(15)29-25(31)23-16(2)28-21-6-4-3-5-20(21)24(23)26(29)32/h3-13H,14H2,1-2H3
InChIKeyCHCUOKZWMXAUEK-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.92
Rot. Bonds5

About (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 1424730) has the molecular formula C27H19N3O6 and a molecular weight of 481.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
PubChem CID1424730
Molecular FormulaC27H19N3O6
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIInChI=1S/C27H19N3O6/c1-15-7-10-18(27(33)36-14-17-8-11-19(12-9-17)30(34)35)13-22(15)29-25(31)23-16(2)28-21-6-4-3-5-20(21)24(23)26(29)32/h3-13H,14H2,1-2H3
InChIKeyCHCUOKZWMXAUEK-UHFFFAOYSA-N
XLogP4.92
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.92
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 4656565
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1427725
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31652699
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 1424730) is (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is Cc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2c(C)nc3ccccc3c2C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The InChIKey is CHCUOKZWMXAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O6/c1-15-7-10-18(27(33)36-14-17-8-11-19(12-9-17)30(34)35)13-22(15)29-25(31)23-16(2)28-21-6-4-3-5-20(21)24(23)26(29)32/h3-13H,14H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate has a molecular weight of 481.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 1424730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).