ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate

C31H23NO7 — CID 5293633

IUPACethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C31H23NO7/c1-2-38-30(37)19-13-15-20(16-14-19)32-28(35)24-23(17-12-18-8-4-3-5-9-18)39-31(25(24)29(32)36)26(33)21-10-6-7-11-22(21)27(31)34/h3-17,23-25H,2H2,1H3/b17-12+
InChIKeyXIGLDBCHPWVDID-SFQUDFHCSA-N
MW521.53 g/mol
LogP3.90
Rot. Bonds5

About ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate

ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (PubChem CID 5293633) has the molecular formula C31H23NO7 and a molecular weight of 521.53 g/mol. Its IUPAC name is ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
PubChem CID5293633
Molecular FormulaC31H23NO7
Molecular Weight521.53 g/mol
Exact Mass521.15
IUPAC Nameethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C31H23NO7/c1-2-38-30(37)19-13-15-20(16-14-19)32-28(35)24-23(17-12-18-8-4-3-5-9-18)39-31(25(24)29(32)36)26(33)21-10-6-7-11-22(21)27(31)34/h3-17,23-25H,2H2,1H3/b17-12+
InChIKeyXIGLDBCHPWVDID-SFQUDFHCSA-N
XLogP3.90
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?
The IUPAC name of ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate (CID 5293633) is ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?
The canonical SMILES for ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1.
What is the InChIKey of ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?
The InChIKey is XIGLDBCHPWVDID-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H23NO7/c1-2-38-30(37)19-13-15-20(16-14-19)32-28(35)24-23(17-12-18-8-4-3-5-9-18)39-31(25(24)29(32)36)26(33)21-10-6-7-11-22(21)27(31)34/h3-17,23-25H,2H2,1H3/b17-12+.
What are the key properties of ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate?
ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate has a molecular weight of 521.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1',3',4,6-tetraoxo-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate is sourced from PubChem (CID 5293633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).