3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane

C23H29FO4 — CID 158858301

IUPAC3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane
SMILESCCCc1ccc(Oc2ccc3c(c2)OC(=O)C(CC)C3)c(F)c1.CCOC
InChIInChI=1S/C20H21FO3.C3H8O/c1-3-5-13-6-9-18(17(21)10-13)23-16-8-7-15-11-14(4-2)20(22)24-19(15)12-16;1-3-4-2/h6-10,12,14H,3-5,11H2,1-2H3;3H2,1-2H3
InChIKeyJAIMJHJBUBZGNA-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.71
Rot. Bonds6

About 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane

3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane (PubChem CID 158858301) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane.

Molecular Properties

Compound Name3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane
PubChem CID158858301
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane
SMILESCCCc1ccc(Oc2ccc3c(c2)OC(=O)C(CC)C3)c(F)c1.CCOC
InChIInChI=1S/C20H21FO3.C3H8O/c1-3-5-13-6-9-18(17(21)10-13)23-16-8-7-15-11-14(4-2)20(22)24-19(15)12-16;1-3-4-2/h6-10,12,14H,3-5,11H2,1-2H3;3H2,1-2H3
InChIKeyJAIMJHJBUBZGNA-UHFFFAOYSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-(4-propylphenoxy)phenyl]ethanone
CID 63532362
2-[3-fluoro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanamine
CID 107171074
N-[[3-fluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 43283372
2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758552
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
4-(bromomethyl)-2-fluoro-1-[4-(2-methoxyethyl)phenoxy]benzene
CID 107087633
2-[3-fluoro-4-(3-methylphenoxy)phenyl]ethanamine
CID 63802270
1,2-difluoro-4-propylbenzene;methane
CID 160697343
N-cyclopentyl-N-ethyl-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134060945
1-[3-fluoro-4-(4-propylphenoxy)phenyl]-N-methylethanamine
CID 63534051
butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate
CID 70954672
[4-(2,3-dihydro-1H-inden-5-yloxy)-3-fluorophenyl]methanamine
CID 28966366

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane?
The IUPAC name of 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane (CID 158858301) is 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane.
What is the SMILES notation for 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane?
The canonical SMILES for 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane is CCCc1ccc(Oc2ccc3c(c2)OC(=O)C(CC)C3)c(F)c1.CCOC.
What is the InChIKey of 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane?
The InChIKey is JAIMJHJBUBZGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3.C3H8O/c1-3-5-13-6-9-18(17(21)10-13)23-16-8-7-15-11-14(4-2)20(22)24-19(15)12-16;1-3-4-2/h6-10,12,14H,3-5,11H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane?
3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane has a molecular weight of 388.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane is sourced from PubChem (CID 158858301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).