[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate

C27H22F2N2O4 — CID 23964055

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C27H22F2N2O4/c28-20-10-6-17(7-11-20)15-19-3-1-4-22-25(19)30-31(26(22)18-8-12-21(29)13-9-18)24(32)16-35-27(33)23-5-2-14-34-23/h2,5-15,22,26H,1,3-4,16H2
InChIKeyXBOZLIVVWLBNGI-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.54
Rot. Bonds5

About [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate (PubChem CID 23964055) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate
PubChem CID23964055
Molecular FormulaC27H22F2N2O4
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C27H22F2N2O4/c28-20-10-6-17(7-11-20)15-19-3-1-4-22-25(19)30-31(26(22)18-8-12-21(29)13-9-18)24(32)16-35-27(33)23-5-2-14-34-23/h2,5-15,22,26H,1,3-4,16H2
InChIKeyXBOZLIVVWLBNGI-UHFFFAOYSA-N
XLogP5.54
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate (CID 23964055) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate is O=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccco1.
What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is XBOZLIVVWLBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4/c28-20-10-6-17(7-11-20)15-19-3-1-4-22-25(19)30-31(26(22)18-8-12-21(29)13-9-18)24(32)16-35-27(33)23-5-2-14-34-23/h2,5-15,22,26H,1,3-4,16H2.
What are the key properties of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 23964055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).