7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H21FO4 — CID 78236518

IUPAC7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H21FO4/c24-17-8-6-16(7-9-17)21(25)14-27-18-10-11-19-22(12-18)28-13-20(23(19)26)15-4-2-1-3-5-15/h1-9,13,18-19,22H,10-12,14H2
InChIKeyRCIOSEWVTHVZOH-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.20
Rot. Bonds5

About 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78236518) has the molecular formula C23H21FO4 and a molecular weight of 380.42 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78236518
Molecular FormulaC23H21FO4
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C(COC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccc(F)cc1
InChIInChI=1S/C23H21FO4/c24-17-8-6-16(7-9-17)21(25)14-27-18-10-11-19-22(12-18)28-13-20(23(19)26)15-4-2-1-3-5-15/h1-9,13,18-19,22H,10-12,14H2
InChIKeyRCIOSEWVTHVZOH-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78236518) is 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C(COC1CCC2C(=O)C(c3ccccc3)=COC2C1)c1ccc(F)cc1.
What is the InChIKey of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is RCIOSEWVTHVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4/c24-17-8-6-16(7-9-17)21(25)14-27-18-10-11-19-22(12-18)28-13-20(23(19)26)15-4-2-1-3-5-15/h1-9,13,18-19,22H,10-12,14H2.
What are the key properties of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 380.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78236518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).