3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

C42H40F4N2O6 — CID 171396562

IUPAC3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCC(CC)CN1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(CC(CC)CCCC)c3c(F)cc(F)cc32)c2cc(F)cc(F)c21
InChIInChI=1S/C42H40F4N2O6/c1-5-9-11-21(7-3)19-47-37-27(13-23(43)15-29(37)45)33(39(47)49)35-25-17-32-26(18-31(25)53-41(35)51)36(42(52)54-32)34-28-14-24(44)16-30(46)38(28)48(40(34)50)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyZXFUUXGDOXJECO-UHFFFAOYSA-N
MW744.78 g/mol
LogP9.03
Rot. Bonds12

About 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 171396562) has the molecular formula C42H40F4N2O6 and a molecular weight of 744.78 g/mol. Its IUPAC name is 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID171396562
Molecular FormulaC42H40F4N2O6
Molecular Weight744.78 g/mol
Exact Mass744.28
IUPAC Name3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCC(CC)CN1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(CC(CC)CCCC)c3c(F)cc(F)cc32)c2cc(F)cc(F)c21
InChIInChI=1S/C42H40F4N2O6/c1-5-9-11-21(7-3)19-47-37-27(13-23(43)15-29(37)45)33(39(47)49)35-25-17-32-26(18-31(25)53-41(35)51)36(42(52)54-32)34-28-14-24(44)16-30(46)38(28)48(40(34)50)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyZXFUUXGDOXJECO-UHFFFAOYSA-N
XLogP9.03
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (CID 171396562) is 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is CCCCC(CC)CN1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(CC(CC)CCCC)c3c(F)cc(F)cc32)c2cc(F)cc(F)c21.
What is the InChIKey of 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is ZXFUUXGDOXJECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F4N2O6/c1-5-9-11-21(7-3)19-47-37-27(13-23(43)15-29(37)45)33(39(47)49)35-25-17-32-26(18-31(25)53-41(35)51)36(42(52)54-32)34-28-14-24(44)16-30(46)38(28)48(40(34)50)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3.
What are the key properties of 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 744.78 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[1-(2-ethylhexyl)-5,7-difluoro-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 171396562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).