1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde

C16H12O5 — CID 71664197

IUPAC1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde
SMILESCOc1cc(C=O)c2oc3ccccc3c(=O)c2c1OC
InChIInChI=1S/C16H12O5/c1-19-12-7-9(8-17)15-13(16(12)20-2)14(18)10-5-3-4-6-11(10)21-15/h3-8H,1-2H3
InChIKeyPMKXETNCWJVRER-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.78
Rot. Bonds3

About 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde

1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde (PubChem CID 71664197) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde.

Molecular Properties

Compound Name1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde
PubChem CID71664197
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde
SMILESCOc1cc(C=O)c2oc3ccccc3c(=O)c2c1OC
InChIInChI=1S/C16H12O5/c1-19-12-7-9(8-17)15-13(16(12)20-2)14(18)10-5-3-4-6-11(10)21-15/h3-8H,1-2H3
InChIKeyPMKXETNCWJVRER-UHFFFAOYSA-N
XLogP2.78
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-4-methoxyxanthen-9-one
CID 11391100
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
1,4,9,10-tetramethoxyanthracene-2-carbaldehyde
CID 15089323
1,2-dimethoxy-3-methylxanthen-9-one
CID 174891108
3-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676169
1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
4-dibenzofuran-1-yl-2-methoxybenzaldehyde
CID 22566659
2-(5-bromo-2,3-dimethoxyphenyl)-3-hydroxychromen-4-one
CID 71735018
12-ethyl-6-methoxychromeno[3,2-a]carbazol-13-one
CID 102025032
2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde
CID 22180849

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde?
The IUPAC name of 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde (CID 71664197) is 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde.
What is the SMILES notation for 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde?
The canonical SMILES for 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde is COc1cc(C=O)c2oc3ccccc3c(=O)c2c1OC.
What is the InChIKey of 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde?
The InChIKey is PMKXETNCWJVRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-19-12-7-9(8-17)15-13(16(12)20-2)14(18)10-5-3-4-6-11(10)21-15/h3-8H,1-2H3.
What are the key properties of 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde?
1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde has a molecular weight of 284.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde is sourced from PubChem (CID 71664197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).