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

C22H21FO3 — CID 78205620

IUPAC7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCc3ccccc3F)CCC12
InChIInChI=1S/C22H21FO3/c23-20-9-5-4-8-16(20)13-25-17-10-11-18-21(12-17)26-14-19(22(18)24)15-6-2-1-3-7-15/h1-9,14,17-18,21H,10-13H2
InChIKeyISTGBQLOJJNFRS-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.52
Rot. Bonds4

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

7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78205620) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78205620
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCc3ccccc3F)CCC12
InChIInChI=1S/C22H21FO3/c23-20-9-5-4-8-16(20)13-25-17-10-11-18-21(12-17)26-14-19(22(18)24)15-6-2-1-3-7-15/h1-9,14,17-18,21H,10-13H2
InChIKeyISTGBQLOJJNFRS-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78205620) is 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(OCc3ccccc3F)CCC12.
What is the InChIKey of 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is ISTGBQLOJJNFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3/c23-20-9-5-4-8-16(20)13-25-17-10-11-18-21(12-17)26-14-19(22(18)24)15-6-2-1-3-7-15/h1-9,14,17-18,21H,10-13H2.
What are the key properties of 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 352.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78205620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).