dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

C40H33ClN2O6 — CID 139246044

IUPACdipropan-2-yl 5-[(E)-2-(4-chloro-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/c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3N12
InChIInChI=1S/C40H33ClN2O6/c1-23(2)48-38(44)36-37(39(45)49-24(3)4)42-33-16-10-7-11-27(33)26(19-17-25-18-20-32(41)34(21-25)43(46)47)22-35(42)40(36)30-14-8-5-12-28(30)29-13-6-9-15-31(29)40/h5-24,35H,1-4H3/b19-17+
InChIKeyVTTGVYTUSVHKET-HTXNQAPBSA-N
MW673.17 g/mol
LogP8.67
Rot. Bonds7

About dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate

dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (PubChem CID 139246044) has the molecular formula C40H33ClN2O6 and a molecular weight of 673.17 g/mol. Its IUPAC name is dipropan-2-yl 5-[(E)-2-(4-chloro-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-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
PubChem CID139246044
Molecular FormulaC40H33ClN2O6
Molecular Weight673.17 g/mol
Exact Mass672.20
IUPAC Namedipropan-2-yl 5-[(E)-2-(4-chloro-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/c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3N12
InChIInChI=1S/C40H33ClN2O6/c1-23(2)48-38(44)36-37(39(45)49-24(3)4)42-33-16-10-7-11-27(33)26(19-17-25-18-20-32(41)34(21-25)43(46)47)22-35(42)40(36)30-14-8-5-12-28(30)29-13-6-9-15-31(29)40/h5-24,35H,1-4H3/b19-17+
InChIKeyVTTGVYTUSVHKET-HTXNQAPBSA-N
XLogP8.67
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.17
LogP ≤ 58.67
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-(4-chloro-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-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate (CID 139246044) is dipropan-2-yl 5-[(E)-2-(4-chloro-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-(4-chloro-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-(4-chloro-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/c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3N12.
What is the InChIKey of dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
The InChIKey is VTTGVYTUSVHKET-HTXNQAPBSA-N. The full InChI is InChI=1S/C40H33ClN2O6/c1-23(2)48-38(44)36-37(39(45)49-24(3)4)42-33-16-10-7-11-27(33)26(19-17-25-18-20-32(41)34(21-25)43(46)47)22-35(42)40(36)30-14-8-5-12-28(30)29-13-6-9-15-31(29)40/h5-24,35H,1-4H3/b19-17+.
What are the key properties of dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate?
dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate has a molecular weight of 673.17 g/mol, XLogP of 8.67, 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-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate is sourced from PubChem (CID 139246044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).