[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate

C19H17FO4 — CID 2331108

IUPAC[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
SMILESCCC1=C[C@H]2C(=O)C(c3ccc(F)cc3)=CO[C@H]2C=C1OC(C)=O
InChIInChI=1S/C19H17FO4/c1-3-12-8-15-18(9-17(12)24-11(2)21)23-10-16(19(15)22)13-4-6-14(20)7-5-13/h4-10,15,18H,3H2,1-2H3/t15-,18+/m1/s1
InChIKeySJRYLEXDIJCGEO-QAPCUYQASA-N
MW328.34 g/mol
LogP3.55
Rot. Bonds3

About [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate

[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate (PubChem CID 2331108) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
PubChem CID2331108
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
SMILESCCC1=C[C@H]2C(=O)C(c3ccc(F)cc3)=CO[C@H]2C=C1OC(C)=O
InChIInChI=1S/C19H17FO4/c1-3-12-8-15-18(9-17(12)24-11(2)21)23-10-16(19(15)22)13-4-6-14(20)7-5-13/h4-10,15,18H,3H2,1-2H3/t15-,18+/m1/s1
InChIKeySJRYLEXDIJCGEO-QAPCUYQASA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate?
The IUPAC name of [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate (CID 2331108) is [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate.
What is the SMILES notation for [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate?
The canonical SMILES for [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate is CCC1=C[C@H]2C(=O)C(c3ccc(F)cc3)=CO[C@H]2C=C1OC(C)=O.
What is the InChIKey of [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate?
The InChIKey is SJRYLEXDIJCGEO-QAPCUYQASA-N. The full InChI is InChI=1S/C19H17FO4/c1-3-12-8-15-18(9-17(12)24-11(2)21)23-10-16(19(15)22)13-4-6-14(20)7-5-13/h4-10,15,18H,3H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate?
[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate has a molecular weight of 328.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate is sourced from PubChem (CID 2331108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).