6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde

C17H10O5 — CID 142966260

IUPAC6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1-c1cc(=O)oc3ccccc13)OCO2
InChIInChI=1S/C17H10O5/c18-8-10-5-15-16(21-9-20-15)6-12(10)13-7-17(19)22-14-4-2-1-3-11(13)14/h1-8H,9H2
InChIKeyPMHCHKAOFLBNKJ-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.00
Rot. Bonds2

About 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde

6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 142966260) has the molecular formula C17H10O5 and a molecular weight of 294.26 g/mol. Its IUPAC name is 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID142966260
Molecular FormulaC17H10O5
Molecular Weight294.26 g/mol
Exact Mass294.05
IUPAC Name6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1-c1cc(=O)oc3ccccc13)OCO2
InChIInChI=1S/C17H10O5/c18-8-10-5-15-16(21-9-20-15)6-12(10)13-7-17(19)22-14-4-2-1-3-11(13)14/h1-8H,9H2
InChIKeyPMHCHKAOFLBNKJ-UHFFFAOYSA-N
XLogP3.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 172909252
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
CID 86153224
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
2-[2-(1,3-benzodioxol-5-yl)ethenyl]chromen-4-one
CID 77393328
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
4-(2,5-dimethylthiophen-3-yl)chromen-2-one
CID 58882738
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
4-(furan-3-yl)chromen-2-one
CID 139774091
6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
dimethyltin;4-methylchromen-2-one
CID 175284443

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde (CID 142966260) is 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1-c1cc(=O)oc3ccccc13)OCO2.
What is the InChIKey of 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is PMHCHKAOFLBNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O5/c18-8-10-5-15-16(21-9-20-15)6-12(10)13-7-17(19)22-14-4-2-1-3-11(13)14/h1-8H,9H2.
What are the key properties of 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde?
6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 294.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 142966260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).