6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde

C14H13ClO4 — CID 82027209

IUPAC6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde
SMILESCC(C)COc1cc2occ(C=O)c(=O)c2cc1Cl
InChIInChI=1S/C14H13ClO4/c1-8(2)6-18-13-4-12-10(3-11(13)15)14(17)9(5-16)7-19-12/h3-5,7-8H,6H2,1-2H3
InChIKeyFLAQGMCGAQCXFP-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.29
Rot. Bonds4

About 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde

6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde (PubChem CID 82027209) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde
PubChem CID82027209
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde
SMILESCC(C)COc1cc2occ(C=O)c(=O)c2cc1Cl
InChIInChI=1S/C14H13ClO4/c1-8(2)6-18-13-4-12-10(3-11(13)15)14(17)9(5-16)7-19-12/h3-5,7-8H,6H2,1-2H3
InChIKeyFLAQGMCGAQCXFP-UHFFFAOYSA-N
XLogP3.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde?
The IUPAC name of 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde (CID 82027209) is 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde is CC(C)COc1cc2occ(C=O)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde?
The InChIKey is FLAQGMCGAQCXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-8(2)6-18-13-4-12-10(3-11(13)15)14(17)9(5-16)7-19-12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde?
6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde has a molecular weight of 280.71 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-methylpropoxy)-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 82027209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).