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

C31H28F2N2O5 — CID 4058621

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2c(F)cccc2F)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28F2N2O5/c1-38-22-13-9-19(10-14-22)17-21-5-3-6-24-29(21)34-35(30(24)20-11-15-23(39-2)16-12-20)27(36)18-40-31(37)28-25(32)7-4-8-26(28)33/h4,7-17,24,30H,3,5-6,18H2,1-2H3
InChIKeyZMAAKLFJSFSGKJ-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] 2,6-difluorobenzoate

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 4058621) 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] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID4058621
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] 2,6-difluorobenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2c(F)cccc2F)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H28F2N2O5/c1-38-22-13-9-19(10-14-22)17-21-5-3-6-24-29(21)34-35(30(24)20-11-15-23(39-2)16-12-20)27(36)18-40-31(37)28-25(32)7-4-8-26(28)33/h4,7-17,24,30H,3,5-6,18H2,1-2H3
InChIKeyZMAAKLFJSFSGKJ-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] 2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2,6-difluorobenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-difluorobenzoate (CID 4058621) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-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] 2,6-difluorobenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-difluorobenzoate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2c(F)cccc2F)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] 2,6-difluorobenzoate?
The InChIKey is ZMAAKLFJSFSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5/c1-38-22-13-9-19(10-14-22)17-21-5-3-6-24-29(21)34-35(30(24)20-11-15-23(39-2)16-12-20)27(36)18-40-31(37)28-25(32)7-4-8-26(28)33/h4,7-17,24,30H,3,5-6,18H2,1-2H3.
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] 2,6-difluorobenzoate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-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] 2,6-difluorobenzoate is sourced from PubChem (CID 4058621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).