4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde

C16H12O5 — CID 10613024

IUPAC4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)ccc3c2OCO3)c(C=O)c1
InChIInChI=1S/C16H12O5/c1-19-12-3-4-13(11(6-12)8-18)15-10(7-17)2-5-14-16(15)21-9-20-14/h2-8H,9H2,1H3
InChIKeyCFQSXNVAXVSRGY-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.72
Rot. Bonds4

About 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde

4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 10613024) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID10613024
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
SMILESCOc1ccc(-c2c(C=O)ccc3c2OCO3)c(C=O)c1
InChIInChI=1S/C16H12O5/c1-19-12-3-4-13(11(6-12)8-18)15-10(7-17)2-5-14-16(15)21-9-20-14/h2-8H,9H2,1H3
InChIKeyCFQSXNVAXVSRGY-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-4-methoxyphenyl)-5-methoxybenzamide
CID 174287412
3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59051259
2-(2-fluorophenyl)-5-methoxybenzaldehyde
CID 46314388
6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 172909252
2-(2-acetylphenyl)-5-methoxybenzaldehyde
CID 42645450
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
5-methoxy-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 172651190
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
5-methoxy-2-phenanthren-1-ylbenzaldehyde
CID 101454325
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678
2-(fluoromethyl)-4-methoxybenzaldehyde
CID 141044211
2-(3-fluorophenyl)-5-methoxybenzaldehyde
CID 46314389

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde (CID 10613024) is 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde is COc1ccc(-c2c(C=O)ccc3c2OCO3)c(C=O)c1.
What is the InChIKey of 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is CFQSXNVAXVSRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-19-12-3-4-13(11(6-12)8-18)15-10(7-17)2-5-14-16(15)21-9-20-14/h2-8H,9H2,1H3.
What are the key properties of 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde?
4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 284.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 10613024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).