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

C31H28F2N2O5 — CID 23792654

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(F)cc2F)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28F2N2O5/c1-38-23-11-6-19(7-12-23)16-21-4-3-5-26-29(21)34-35(30(26)20-8-13-24(39-2)14-9-20)28(36)18-40-31(37)25-15-10-22(32)17-27(25)33/h6-17,26,30H,3-5,18H2,1-2H3
InChIKeyFNZWUILWZVQFGS-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.96
Rot. Bonds7

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

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 23792654) has the molecular formula C31H28F2N2O5 and a molecular weight of 546.57 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID23792654
Molecular FormulaC31H28F2N2O5
Molecular Weight546.57 g/mol
Exact Mass546.20
IUPAC Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(F)cc2F)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28F2N2O5/c1-38-23-11-6-19(7-12-23)16-21-4-3-5-26-29(21)34-35(30(26)20-8-13-24(39-2)14-9-20)28(36)18-40-31(37)25-15-10-22(32)17-27(25)33/h6-17,26,30H,3-5,18H2,1-2H3
InChIKeyFNZWUILWZVQFGS-UHFFFAOYSA-N
XLogP5.96
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)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-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate (CID 23792654) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(F)cc2F)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is FNZWUILWZVQFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5/c1-38-23-11-6-19(7-12-23)16-21-4-3-5-26-29(21)34-35(30(26)20-8-13-24(39-2)14-9-20)28(36)18-40-31(37)25-15-10-22(32)17-27(25)33/h6-17,26,30H,3-5,18H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 546.57 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 23792654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).