6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one

C18H17FO3 — CID 21239081

IUPAC6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one
SMILESCCC1=CC2C(=O)C(c3ccc(F)cc3)=COC2C=C1OC
InChIInChI=1S/C18H17FO3/c1-3-11-8-14-17(9-16(11)21-2)22-10-15(18(14)20)12-4-6-13(19)7-5-12/h4-10,14,17H,3H2,1-2H3
InChIKeyGUZXWIVNMRXRIQ-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.63
Rot. Bonds3

About 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one

6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one (PubChem CID 21239081) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one.

Molecular Properties

Compound Name6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one
PubChem CID21239081
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one
SMILESCCC1=CC2C(=O)C(c3ccc(F)cc3)=COC2C=C1OC
InChIInChI=1S/C18H17FO3/c1-3-11-8-14-17(9-16(11)21-2)22-10-15(18(14)20)12-4-6-13(19)7-5-12/h4-10,14,17H,3H2,1-2H3
InChIKeyGUZXWIVNMRXRIQ-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one?
The IUPAC name of 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one (CID 21239081) is 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one.
What is the SMILES notation for 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one?
The canonical SMILES for 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one is CCC1=CC2C(=O)C(c3ccc(F)cc3)=COC2C=C1OC.
What is the InChIKey of 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one?
The InChIKey is GUZXWIVNMRXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c1-3-11-8-14-17(9-16(11)21-2)22-10-15(18(14)20)12-4-6-13(19)7-5-12/h4-10,14,17H,3H2,1-2H3.
What are the key properties of 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one?
6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one has a molecular weight of 300.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-fluorophenyl)-7-methoxy-4a,8a-dihydrochromen-4-one is sourced from PubChem (CID 21239081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).