4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde

C19H17FO3 — CID 22640346

IUPAC4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)(C)C=C2c1ccc(F)cc1
InChIInChI=1S/C19H17FO3/c1-19(2)10-16(13-4-6-14(20)7-5-13)15-8-12(11-21)9-17(22-3)18(15)23-19/h4-11H,1-3H3
InChIKeyHSDGELHHUGCZDY-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.25
Rot. Bonds3

About 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde

4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde (PubChem CID 22640346) has the molecular formula C19H17FO3 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde
PubChem CID22640346
Molecular FormulaC19H17FO3
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Name4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)(C)C=C2c1ccc(F)cc1
InChIInChI=1S/C19H17FO3/c1-19(2)10-16(13-4-6-14(20)7-5-13)15-8-12(11-21)9-17(22-3)18(15)23-19/h4-11H,1-3H3
InChIKeyHSDGELHHUGCZDY-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde (CID 22640346) is 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde is COc1cc(C=O)cc2c1OC(C)(C)C=C2c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
The InChIKey is HSDGELHHUGCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3/c1-19(2)10-16(13-4-6-14(20)7-5-13)15-8-12(11-21)9-17(22-3)18(15)23-19/h4-11H,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde has a molecular weight of 312.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde is sourced from PubChem (CID 22640346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).