3-methoxychrysene-5-carbaldehyde

C20H14O2 — CID 25194479

IUPAC3-methoxychrysene-5-carbaldehyde
SMILESCOc1ccc2ccc3c4ccccc4cc(C=O)c3c2c1
InChIInChI=1S/C20H14O2/c1-22-16-8-6-13-7-9-18-17-5-3-2-4-14(17)10-15(12-21)20(18)19(13)11-16/h2-12H,1H3
InChIKeyVQWZWAWLZKAXNB-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.97
Rot. Bonds2

About 3-methoxychrysene-5-carbaldehyde

3-methoxychrysene-5-carbaldehyde (PubChem CID 25194479) has the molecular formula C20H14O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methoxychrysene-5-carbaldehyde.

Molecular Properties

Compound Name3-methoxychrysene-5-carbaldehyde
PubChem CID25194479
Molecular FormulaC20H14O2
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Name3-methoxychrysene-5-carbaldehyde
SMILESCOc1ccc2ccc3c4ccccc4cc(C=O)c3c2c1
InChIInChI=1S/C20H14O2/c1-22-16-8-6-13-7-9-18-17-5-3-2-4-14(17)10-15(12-21)20(18)19(13)11-16/h2-12H,1H3
InChIKeyVQWZWAWLZKAXNB-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methoxychrysene-5-carbaldehyde?
The IUPAC name of 3-methoxychrysene-5-carbaldehyde (CID 25194479) is 3-methoxychrysene-5-carbaldehyde.
What is the SMILES notation for 3-methoxychrysene-5-carbaldehyde?
The canonical SMILES for 3-methoxychrysene-5-carbaldehyde is COc1ccc2ccc3c4ccccc4cc(C=O)c3c2c1.
What is the InChIKey of 3-methoxychrysene-5-carbaldehyde?
The InChIKey is VQWZWAWLZKAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2/c1-22-16-8-6-13-7-9-18-17-5-3-2-4-14(17)10-15(12-21)20(18)19(13)11-16/h2-12H,1H3.
What are the key properties of 3-methoxychrysene-5-carbaldehyde?
3-methoxychrysene-5-carbaldehyde has a molecular weight of 286.33 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxychrysene-5-carbaldehyde is sourced from PubChem (CID 25194479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).