3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde

C26H18O4 — CID 162400918

IUPAC3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde
SMILESO=Cc1c(O)c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H18O4/c27-15-22-25(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)14-21(26(22)28)19-11-12-23-24(13-19)30-16-29-23/h1-15,28H,16H2
InChIKeySDEXTUZQCCEQMU-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.93
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde

3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde (PubChem CID 162400918) has the molecular formula C26H18O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde
PubChem CID162400918
Molecular FormulaC26H18O4
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde
SMILESO=Cc1c(O)c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H18O4/c27-15-22-25(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)14-21(26(22)28)19-11-12-23-24(13-19)30-16-29-23/h1-15,28H,16H2
InChIKeySDEXTUZQCCEQMU-UHFFFAOYSA-N
XLogP5.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
4-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylindeno[1,2-b]pyridin-5-one
CID 102085466
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
2-(1,3-benzodioxol-5-yl)-3-bromo-4-phenylquinoline
CID 2465752
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
2-hydroxybenzaldehyde;5-phenylbenzene-1,2,3,4-tetrol
CID 175399417
2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46179560
1,3-benzodioxol-5-ol;formic acid
CID 22468167

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde (CID 162400918) is 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde is O=Cc1c(O)c(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde?
The InChIKey is SDEXTUZQCCEQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4/c27-15-22-25(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)14-21(26(22)28)19-11-12-23-24(13-19)30-16-29-23/h1-15,28H,16H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde?
3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde has a molecular weight of 394.43 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde is sourced from PubChem (CID 162400918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).