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

C29H24F2N2O4 — CID 75409490

IUPAC[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESO=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccccc1O
InChIInChI=1S/C29H24F2N2O4/c30-21-12-8-18(9-13-21)16-20-4-3-6-24-27(20)32-33(28(24)19-10-14-22(31)15-11-19)26(35)17-37-29(36)23-5-1-2-7-25(23)34/h1-2,5,7-16,24,28,34H,3-4,6,17H2/b20-16-
InChIKeyNQZGIBAINRWPJV-SILNSSARSA-N
MW502.52 g/mol
LogP5.65
Rot. Bonds5

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

[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 75409490) has the molecular formula C29H24F2N2O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID75409490
Molecular FormulaC29H24F2N2O4
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESO=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccccc1O
InChIInChI=1S/C29H24F2N2O4/c30-21-12-8-18(9-13-21)16-20-4-3-6-24-27(20)32-33(28(24)19-10-14-22(31)15-11-19)26(35)17-37-29(36)23-5-1-2-7-25(23)34/h1-2,5,7-16,24,28,34H,3-4,6,17H2/b20-16-
InChIKeyNQZGIBAINRWPJV-SILNSSARSA-N
XLogP5.65
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate (CID 75409490) is [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate is O=C(OCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccccc1O.
What is the InChIKey of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is NQZGIBAINRWPJV-SILNSSARSA-N. The full InChI is InChI=1S/C29H24F2N2O4/c30-21-12-8-18(9-13-21)16-20-4-3-6-24-27(20)32-33(28(24)19-10-14-22(31)15-11-19)26(35)17-37-29(36)23-5-1-2-7-25(23)34/h1-2,5,7-16,24,28,34H,3-4,6,17H2/b20-16-.
What are the key properties of [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate?
[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 502.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 75409490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).