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

C31H29BrN2O6 — CID 23855431

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cc(Br)ccc2O)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29BrN2O6/c1-38-23-11-6-19(7-12-23)16-21-4-3-5-25-29(21)33-34(30(25)20-8-13-24(39-2)14-9-20)28(36)18-40-31(37)26-17-22(32)10-15-27(26)35/h6-17,25,30,35H,3-5,18H2,1-2H3
InChIKeyDMVFQQUWZAALHH-UHFFFAOYSA-N
MW605.49 g/mol
LogP6.15
Rot. Bonds7

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

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 23855431) has the molecular formula C31H29BrN2O6 and a molecular weight of 605.49 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] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID23855431
Molecular FormulaC31H29BrN2O6
Molecular Weight605.49 g/mol
Exact Mass604.12
IUPAC Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cc(Br)ccc2O)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29BrN2O6/c1-38-23-11-6-19(7-12-23)16-21-4-3-5-25-29(21)33-34(30(25)20-8-13-24(39-2)14-9-20)28(36)18-40-31(37)26-17-22(32)10-15-27(26)35/h6-17,25,30,35H,3-5,18H2,1-2H3
InChIKeyDMVFQQUWZAALHH-UHFFFAOYSA-N
XLogP6.15
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 23855431) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
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] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2cc(Br)ccc2O)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] 5-bromo-2-hydroxybenzoate?
The InChIKey is DMVFQQUWZAALHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN2O6/c1-38-23-11-6-19(7-12-23)16-21-4-3-5-25-29(21)33-34(30(25)20-8-13-24(39-2)14-9-20)28(36)18-40-31(37)26-17-22(32)10-15-27(26)35/h6-17,25,30,35H,3-5,18H2,1-2H3.
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] 5-bromo-2-hydroxybenzoate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 605.49 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 23855431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).