7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one

C25H27FO4 — CID 2030183

IUPAC7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)c(C)c2oc1=O
InChIInChI=1S/C25H27FO4/c1-4-5-6-7-8-21-16(2)20-13-14-23(17(3)24(20)30-25(21)28)29-15-22(27)18-9-11-19(26)12-10-18/h9-14H,4-8,15H2,1-3H3
InChIKeyLNHGJDDKYISUCY-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.93
Rot. Bonds9

About 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one

7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one (PubChem CID 2030183) has the molecular formula C25H27FO4 and a molecular weight of 410.49 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
PubChem CID2030183
Molecular FormulaC25H27FO4
Molecular Weight410.49 g/mol
Exact Mass410.19
IUPAC Name7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)c(C)c2oc1=O
InChIInChI=1S/C25H27FO4/c1-4-5-6-7-8-21-16(2)20-13-14-23(17(3)24(20)30-25(21)28)29-15-22(27)18-9-11-19(26)12-10-18/h9-14H,4-8,15H2,1-3H3
InChIKeyLNHGJDDKYISUCY-UHFFFAOYSA-N
XLogP5.93
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
CID 44789775
methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4519156
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one?
The IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one (CID 2030183) is 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one is CCCCCCc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)c(C)c2oc1=O.
What is the InChIKey of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one?
The InChIKey is LNHGJDDKYISUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO4/c1-4-5-6-7-8-21-16(2)20-13-14-23(17(3)24(20)30-25(21)28)29-15-22(27)18-9-11-19(26)12-10-18/h9-14H,4-8,15H2,1-3H3.
What are the key properties of 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one?
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one has a molecular weight of 410.49 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one is sourced from PubChem (CID 2030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).