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

C30H16F4N2O6 — CID 177493883

IUPAC(3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCN1C(=O)/C(=C2\C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2\C(=O)N(CC)c3c(F)cc(F)cc32)c2cc(F)cc(F)c21
InChIInChI=1S/C30H16F4N2O6/c1-3-35-25-15(5-11(31)7-17(25)33)21(27(35)37)23-13-9-20-14(10-19(13)41-29(23)39)24(30(40)42-20)22-16-6-12(32)8-18(34)26(16)36(4-2)28(22)38/h5-10H,3-4H2,1-2H3/b23-21-,24-22-
InChIKeyBVTCANWSJZATSU-SXAUZNKPSA-N
MW576.46 g/mol
LogP4.64
Rot. Bonds2

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

(3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 177493883) has the molecular formula C30H16F4N2O6 and a molecular weight of 576.46 g/mol. Its IUPAC name is (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID177493883
Molecular FormulaC30H16F4N2O6
Molecular Weight576.46 g/mol
Exact Mass576.09
IUPAC Name(3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCN1C(=O)/C(=C2\C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2\C(=O)N(CC)c3c(F)cc(F)cc32)c2cc(F)cc(F)c21
InChIInChI=1S/C30H16F4N2O6/c1-3-35-25-15(5-11(31)7-17(25)33)21(27(35)37)23-13-9-20-14(10-19(13)41-29(23)39)24(30(40)42-20)22-16-6-12(32)8-18(34)26(16)36(4-2)28(22)38/h5-10H,3-4H2,1-2H3/b23-21-,24-22-
InChIKeyBVTCANWSJZATSU-SXAUZNKPSA-N
XLogP4.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 54.64
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 (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione (CID 177493883) is (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione is CCN1C(=O)/C(=C2\C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2\C(=O)N(CC)c3c(F)cc(F)cc32)c2cc(F)cc(F)c21.
What is the InChIKey of (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is BVTCANWSJZATSU-SXAUZNKPSA-N. The full InChI is InChI=1S/C30H16F4N2O6/c1-3-35-25-15(5-11(31)7-17(25)33)21(27(35)37)23-13-9-20-14(10-19(13)41-29(23)39)24(30(40)42-20)22-16-6-12(32)8-18(34)26(16)36(4-2)28(22)38/h5-10H,3-4H2,1-2H3/b23-21-,24-22-.
What are the key properties of (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione?
(3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 576.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-3,7-bis(1-ethyl-5,7-difluoro-2-oxoindol-3-ylidene)furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 177493883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).