5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde

C21H21FO3 — CID 58003023

IUPAC5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1C=O)C(=O)CC(C)(C)O2
InChIInChI=1S/C21H21FO3/c1-12(2)15-9-18-20(17(24)10-21(3,4)25-18)19(16(15)11-23)13-5-7-14(22)8-6-13/h5-9,11-12H,10H2,1-4H3
InChIKeyLWKQJHAJDRYODY-UHFFFAOYSA-N
MW340.39 g/mol
LogP5.17
Rot. Bonds3

About 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde

5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde (PubChem CID 58003023) has the molecular formula C21H21FO3 and a molecular weight of 340.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde
PubChem CID58003023
Molecular FormulaC21H21FO3
Molecular Weight340.39 g/mol
Exact Mass340.15
IUPAC Name5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1C=O)C(=O)CC(C)(C)O2
InChIInChI=1S/C21H21FO3/c1-12(2)15-9-18-20(17(24)10-21(3,4)25-18)19(16(15)11-23)13-5-7-14(22)8-6-13/h5-9,11-12H,10H2,1-4H3
InChIKeyLWKQJHAJDRYODY-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 55.17
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 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde?
The IUPAC name of 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde (CID 58003023) is 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde.
What is the SMILES notation for 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde?
The canonical SMILES for 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde is CC(C)c1cc2c(c(-c3ccc(F)cc3)c1C=O)C(=O)CC(C)(C)O2.
What is the InChIKey of 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde?
The InChIKey is LWKQJHAJDRYODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO3/c1-12(2)15-9-18-20(17(24)10-21(3,4)25-18)19(16(15)11-23)13-5-7-14(22)8-6-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde?
5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde has a molecular weight of 340.39 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde is sourced from PubChem (CID 58003023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).