1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate

C27H21N3O9 — CID 14261776

IUPAC1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OCC(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C27H21N3O9/c1-2-38-26(32)22-15-28(24-6-4-3-5-21(24)25(22)31)27(33)39-16-23(17-7-11-19(12-8-17)29(34)35)18-9-13-20(14-10-18)30(36)37/h3-15,23H,2,16H2,1H3
InChIKeyWEQZOWWQYKQKAY-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.81
Rot. Bonds8

About 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate

1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate (PubChem CID 14261776) has the molecular formula C27H21N3O9 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate
PubChem CID14261776
Molecular FormulaC27H21N3O9
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate
SMILESCCOC(=O)c1cn(C(=O)OCC(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C27H21N3O9/c1-2-38-26(32)22-15-28(24-6-4-3-5-21(24)25(22)31)27(33)39-16-23(17-7-11-19(12-8-17)29(34)35)18-9-13-20(14-10-18)30(36)37/h3-15,23H,2,16H2,1H3
InChIKeyWEQZOWWQYKQKAY-UHFFFAOYSA-N
XLogP4.81
TPSA160.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate?
The IUPAC name of 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate (CID 14261776) is 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate?
The canonical SMILES for 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate is CCOC(=O)c1cn(C(=O)OCC(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate?
The InChIKey is WEQZOWWQYKQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O9/c1-2-38-26(32)22-15-28(24-6-4-3-5-21(24)25(22)31)27(33)39-16-23(17-7-11-19(12-8-17)29(34)35)18-9-13-20(14-10-18)30(36)37/h3-15,23H,2,16H2,1H3.
What are the key properties of 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate?
1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate has a molecular weight of 531.48 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate is sourced from PubChem (CID 14261776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).