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

C33H34N2O7 — CID 23880784

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(OC)c(OC)c2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N2O7/c1-38-25-13-8-21(9-14-25)18-23-6-5-7-27-31(23)34-35(32(27)22-10-15-26(39-2)16-11-22)30(36)20-42-33(37)24-12-17-28(40-3)29(19-24)41-4/h8-19,27,32H,5-7,20H2,1-4H3
InChIKeyXEGSWDFPBSXDDD-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.70
Rot. Bonds9

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

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 23880784) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 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] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID23880784
Molecular FormulaC33H34N2O7
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(OC)c(OC)c2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N2O7/c1-38-25-13-8-21(9-14-25)18-23-6-5-7-27-31(23)34-35(32(27)22-10-15-26(39-2)16-11-22)30(36)20-42-33(37)24-12-17-28(40-3)29(19-24)41-4/h8-19,27,32H,5-7,20H2,1-4H3
InChIKeyXEGSWDFPBSXDDD-UHFFFAOYSA-N
XLogP5.70
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate (CID 23880784) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate.
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] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(OC)c(OC)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] 3,4-dimethoxybenzoate?
The InChIKey is XEGSWDFPBSXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-38-25-13-8-21(9-14-25)18-23-6-5-7-27-31(23)34-35(32(27)22-10-15-26(39-2)16-11-22)30(36)20-42-33(37)24-12-17-28(40-3)29(19-24)41-4/h8-19,27,32H,5-7,20H2,1-4H3.
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] 3,4-dimethoxybenzoate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 570.64 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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] 3,4-dimethoxybenzoate is sourced from PubChem (CID 23880784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).