dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

C40H34N2O6 — CID 139246045

IUPACdipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2C=C(/C=C/c3cccc([N+](=O)[O-])c3)c3ccccc3N12
InChIInChI=1S/C40H34N2O6/c1-24(2)47-38(43)36-37(39(44)48-25(3)4)41-34-19-10-7-14-29(34)27(21-20-26-12-11-13-28(22-26)42(45)46)23-35(41)40(36)32-17-8-5-15-30(32)31-16-6-9-18-33(31)40/h5-25,35H,1-4H3/b21-20+
InChIKeyMQDSOGMGROVWST-QZQOTICOSA-N
MW638.72 g/mol
LogP8.02
Rot. Bonds7

About dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (PubChem CID 139246045) has the molecular formula C40H34N2O6 and a molecular weight of 638.72 g/mol. Its IUPAC name is dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
PubChem CID139246045
Molecular FormulaC40H34N2O6
Molecular Weight638.72 g/mol
Exact Mass638.24
IUPAC Namedipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2C=C(/C=C/c3cccc([N+](=O)[O-])c3)c3ccccc3N12
InChIInChI=1S/C40H34N2O6/c1-24(2)47-38(43)36-37(39(44)48-25(3)4)41-34-19-10-7-14-29(34)27(21-20-26-12-11-13-28(22-26)42(45)46)23-35(41)40(36)32-17-8-5-15-30(32)31-16-6-9-18-33(31)40/h5-25,35H,1-4H3/b21-20+
InChIKeyMQDSOGMGROVWST-QZQOTICOSA-N
XLogP8.02
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 58.02
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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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (CID 139246045) is dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is CC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2C=C(/C=C/c3cccc([N+](=O)[O-])c3)c3ccccc3N12.
What is the InChIKey of dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The InChIKey is MQDSOGMGROVWST-QZQOTICOSA-N. The full InChI is InChI=1S/C40H34N2O6/c1-24(2)47-38(43)36-37(39(44)48-25(3)4)41-34-19-10-7-14-29(34)27(21-20-26-12-11-13-28(22-26)42(45)46)23-35(41)40(36)32-17-8-5-15-30(32)31-16-6-9-18-33(31)40/h5-25,35H,1-4H3/b21-20+.
What are the key properties of dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate has a molecular weight of 638.72 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is sourced from PubChem (CID 139246045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).