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

C31H28F2N2O4 — CID 23821350

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C31H28F2N2O4/c1-2-38-27-9-4-3-7-25(27)31(37)39-19-28(36)35-30(21-12-16-24(33)17-13-21)26-8-5-6-22(29(26)34-35)18-20-10-14-23(32)15-11-20/h3-4,7,9-18,26,30H,2,5-6,8,19H2,1H3
InChIKeyZDHQGDADCGGNNL-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.34
Rot. Bonds7

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

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate (PubChem CID 23821350) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 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-ethoxybenzoate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate
PubChem CID23821350
Molecular FormulaC31H28F2N2O4
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C31H28F2N2O4/c1-2-38-27-9-4-3-7-25(27)31(37)39-19-28(36)35-30(21-12-16-24(33)17-13-21)26-8-5-6-22(29(26)34-35)18-20-10-14-23(32)15-11-20/h3-4,7,9-18,26,30H,2,5-6,8,19H2,1H3
InChIKeyZDHQGDADCGGNNL-UHFFFAOYSA-N
XLogP6.34
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
CID 5800726
3-(4-Methoxyphenyl)-7-[2-oxo-2-[5-(2-oxochromen-3-yl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]ethoxy]chromen-4-one
CID 145974712
2-(2-(1-benzoyl-3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)phenoxy)-N-(2-hydroxyethyl)acetamide
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[(3S)-5-(4-fluorophenyl)-2-(2-methoxybenzoyl)-3,4-dihydropyrazol-3-yl]-phenylmethanone
CID 134945746
[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 5114513
2-[4-[2-Acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenoxy]-1-(4-methylphenyl)ethanone
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2-Methylpropyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22263622
2-Ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22263854
Ethyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264350
Methyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264354
Benzyl 2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264627
Benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
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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-ethoxybenzoate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate (CID 23821350) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate.
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-ethoxybenzoate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.
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-ethoxybenzoate?
The InChIKey is ZDHQGDADCGGNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c1-2-38-27-9-4-3-7-25(27)31(37)39-19-28(36)35-30(21-12-16-24(33)17-13-21)26-8-5-6-22(29(26)34-35)18-20-10-14-23(32)15-11-20/h3-4,7,9-18,26,30H,2,5-6,8,19H2,1H3.
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-ethoxybenzoate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-ethoxybenzoate has a molecular weight of 530.57 g/mol, XLogP of 6.34, 7 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] 2-ethoxybenzoate is sourced from PubChem (CID 23821350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).