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

C31H29FN2O5 — CID 23884826

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cccc(F)c2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29FN2O5/c1-37-25-13-9-20(10-14-25)17-22-5-4-8-27-29(22)33-34(30(27)21-11-15-26(38-2)16-12-21)28(35)19-39-31(36)23-6-3-7-24(32)18-23/h3,6-7,9-18,27,30H,4-5,8,19H2,1-2H3
InChIKeyVKTYJPDHXNDMAM-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.82
Rot. Bonds7

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

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 23884826) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 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] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
PubChem CID23884826
Molecular FormulaC31H29FN2O5
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cccc(F)c2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29FN2O5/c1-37-25-13-9-20(10-14-25)17-22-5-4-8-27-29(22)33-34(30(27)21-11-15-26(38-2)16-12-21)28(35)19-39-31(36)23-6-3-7-24(32)18-23/h3,6-7,9-18,27,30H,4-5,8,19H2,1-2H3
InChIKeyVKTYJPDHXNDMAM-UHFFFAOYSA-N
XLogP5.82
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] 3-fluorobenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate (CID 23884826) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate.
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] 3-fluorobenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cccc(F)c2)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] 3-fluorobenzoate?
The InChIKey is VKTYJPDHXNDMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O5/c1-37-25-13-9-20(10-14-25)17-22-5-4-8-27-29(22)33-34(30(27)21-11-15-26(38-2)16-12-21)28(35)19-39-31(36)23-6-3-7-24(32)18-23/h3,6-7,9-18,27,30H,4-5,8,19H2,1-2H3.
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] 3-fluorobenzoate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 528.58 g/mol, XLogP of 5.82, 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] 3-fluorobenzoate is sourced from PubChem (CID 23884826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).