(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

C31H31BrN2O5 — CID 45032193

IUPAC(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccc(Br)cc2)C3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H31BrN2O5/c1-36-25-14-8-19(17-27(25)38-3)16-21-6-5-7-24-29(21)33-34(31(35)20-9-12-23(32)13-10-20)30(24)22-11-15-26(37-2)28(18-22)39-4/h8-18,24,30H,5-7H2,1-4H3/b21-16+
InChIKeyYFAKDZWXWJBSJP-LTGZKZEYSA-N
MW591.50 g/mol
LogP6.92
Rot. Bonds7

About (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 45032193) has the molecular formula C31H31BrN2O5 and a molecular weight of 591.50 g/mol. Its IUPAC name is (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
PubChem CID45032193
Molecular FormulaC31H31BrN2O5
Molecular Weight591.50 g/mol
Exact Mass590.14
IUPAC Name(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccc(Br)cc2)C3c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H31BrN2O5/c1-36-25-14-8-19(17-27(25)38-3)16-21-6-5-7-24-29(21)33-34(31(35)20-9-12-23(32)13-10-20)30(24)22-11-15-26(37-2)28(18-22)39-4/h8-18,24,30H,5-7H2,1-4H3/b21-16+
InChIKeyYFAKDZWXWJBSJP-LTGZKZEYSA-N
XLogP6.92
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 45032193) is (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccc(Br)cc2)C3c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The InChIKey is YFAKDZWXWJBSJP-LTGZKZEYSA-N. The full InChI is InChI=1S/C31H31BrN2O5/c1-36-25-14-8-19(17-27(25)38-3)16-21-6-5-7-24-29(21)33-34(31(35)20-9-12-23(32)13-10-20)30(24)22-11-15-26(37-2)28(18-22)39-4/h8-18,24,30H,5-7H2,1-4H3/b21-16+.
What are the key properties of (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 591.50 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 45032193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).