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

C29H22F4N2O3 — CID 4560280

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccc(F)cc1F
InChIInChI=1S/C29H22F4N2O3/c30-20-8-4-17(5-9-20)14-19-2-1-3-24-27(19)34-35(28(24)18-6-10-21(31)11-7-18)26(36)16-38-29(37)23-13-12-22(32)15-25(23)33/h4-15,24,28H,1-3,16H2
InChIKeyBQMGFTMMJXGMQC-UHFFFAOYSA-N
MW522.50 g/mol
LogP6.22
Rot. Bonds5

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

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 4560280) has the molecular formula C29H22F4N2O3 and a molecular weight of 522.50 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] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID4560280
Molecular FormulaC29H22F4N2O3
Molecular Weight522.50 g/mol
Exact Mass522.16
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccc(F)cc1F
InChIInChI=1S/C29H22F4N2O3/c30-20-8-4-17(5-9-20)14-19-2-1-3-24-27(19)34-35(28(24)18-6-10-21(31)11-7-18)26(36)16-38-29(37)23-13-12-22(32)15-25(23)33/h4-15,24,28H,1-3,16H2
InChIKeyBQMGFTMMJXGMQC-UHFFFAOYSA-N
XLogP6.22
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate with MolForge

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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] 2,4-difluorobenzoate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate (CID 4560280) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate.
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] 2,4-difluorobenzoate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate is O=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccc(F)cc1F.
What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is BQMGFTMMJXGMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N2O3/c30-20-8-4-17(5-9-20)14-19-2-1-3-24-27(19)34-35(28(24)18-6-10-21(31)11-7-18)26(36)16-38-29(37)23-13-12-22(32)15-25(23)33/h4-15,24,28H,1-3,16H2.
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] 2,4-difluorobenzoate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 522.50 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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] 2,4-difluorobenzoate is sourced from PubChem (CID 4560280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).