7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde

C17H11ClO4 — CID 16750123

IUPAC7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde
SMILESO=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChIKeyZOCADHRNWNJARU-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.84
Rot. Bonds4

About 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde

7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde (PubChem CID 16750123) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde
PubChem CID16750123
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Name7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde
SMILESO=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChIKeyZOCADHRNWNJARU-UHFFFAOYSA-N
XLogP3.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde?
The IUPAC name of 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde (CID 16750123) is 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde.
What is the SMILES notation for 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde?
The canonical SMILES for 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde is O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde?
The InChIKey is ZOCADHRNWNJARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2.
What are the key properties of 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde?
7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde has a molecular weight of 314.72 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde is sourced from PubChem (CID 16750123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).