[6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate

C19H21FO4 — CID 74157460

IUPAC[6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
SMILESCCC1CC2C(=O)C(c3ccc(F)cc3)=COC2CC1OC(C)=O
InChIInChI=1S/C19H21FO4/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/h4-7,10,12,15,17-18H,3,8-9H2,1-2H3
InChIKeyQGTYRYWARWFMDN-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.50
Rot. Bonds3

About [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate

[6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate (PubChem CID 74157460) has the molecular formula C19H21FO4 and a molecular weight of 332.37 g/mol. Its IUPAC name is [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate.

Molecular Properties

Compound Name[6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
PubChem CID74157460
Molecular FormulaC19H21FO4
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name[6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
SMILESCCC1CC2C(=O)C(c3ccc(F)cc3)=COC2CC1OC(C)=O
InChIInChI=1S/C19H21FO4/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/h4-7,10,12,15,17-18H,3,8-9H2,1-2H3
InChIKeyQGTYRYWARWFMDN-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate with MolForge

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Related Compounds

7-Hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 85370530
[6-Ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
CID 4575120
[(4aR,8aR)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
CID 2331107
[(4aR,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
CID 2331108
[(4aS,8aR)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
CID 2331109
[(4aS,8aS)-6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,8a-dihydrochromen-7-yl] acetate
CID 2331110
3-(2-Fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 74667307
7-[(2-Fluorophenyl)methoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205620
3-(4-Fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78206139
(4-Oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 2-fluorobenzoate
CID 78213080
(4-Oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) 4-fluorobenzoate
CID 78222468
7-[2-(4-Fluorophenyl)-2-oxoethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78236518

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
The IUPAC name of [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate (CID 74157460) is [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate.
What is the SMILES notation for [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
The canonical SMILES for [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate is CCC1CC2C(=O)C(c3ccc(F)cc3)=COC2CC1OC(C)=O.
What is the InChIKey of [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
The InChIKey is QGTYRYWARWFMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO4/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/h4-7,10,12,15,17-18H,3,8-9H2,1-2H3.
What are the key properties of [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
[6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate has a molecular weight of 332.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate is sourced from PubChem (CID 74157460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).