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

C29H23ClF2N2O4 — CID 5126984

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C29H23ClF2N2O4/c30-20-8-13-25(35)24(15-20)29(37)38-16-26(36)34-28(18-6-11-22(32)12-7-18)23-3-1-2-19(27(23)33-34)14-17-4-9-21(31)10-5-17/h4-15,23,28,35H,1-3,16H2
InChIKeyZSBNTZRAXNHFBR-UHFFFAOYSA-N
MW536.96 g/mol
LogP6.30
Rot. Bonds5

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

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 5126984) has the molecular formula C29H23ClF2N2O4 and a molecular weight of 536.96 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] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID5126984
Molecular FormulaC29H23ClF2N2O4
Molecular Weight536.96 g/mol
Exact Mass536.13
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C29H23ClF2N2O4/c30-20-8-13-25(35)24(15-20)29(37)38-16-26(36)34-28(18-6-11-22(32)12-7-18)23-3-1-2-19(27(23)33-34)14-17-4-9-21(31)10-5-17/h4-15,23,28,35H,1-3,16H2
InChIKeyZSBNTZRAXNHFBR-UHFFFAOYSA-N
XLogP6.30
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate 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-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 5126984) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
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] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is O=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1cc(Cl)ccc1O.
What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is ZSBNTZRAXNHFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF2N2O4/c30-20-8-13-25(35)24(15-20)29(37)38-16-26(36)34-28(18-6-11-22(32)12-7-18)23-3-1-2-19(27(23)33-34)14-17-4-9-21(31)10-5-17/h4-15,23,28,35H,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] 5-chloro-2-hydroxybenzoate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 536.96 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 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] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 5126984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).