4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one

C21H18ClFO4 — CID 2254928

IUPAC4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)c(Cl)cc12
InChIInChI=1S/C21H18ClFO4/c1-2-3-4-14-9-21(25)27-19-11-20(17(22)10-16(14)19)26-12-18(24)13-5-7-15(23)8-6-13/h5-11H,2-4,12H2,1H3
InChIKeyVVPSGOTZKOUXLS-UHFFFAOYSA-N
MW388.82 g/mol
LogP5.19
Rot. Bonds7

About 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one

4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one (PubChem CID 2254928) has the molecular formula C21H18ClFO4 and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
PubChem CID2254928
Molecular FormulaC21H18ClFO4
Molecular Weight388.82 g/mol
Exact Mass388.09
IUPAC Name4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)c(Cl)cc12
InChIInChI=1S/C21H18ClFO4/c1-2-3-4-14-9-21(25)27-19-11-20(17(22)10-16(14)19)26-12-18(24)13-5-7-15(23)8-6-13/h5-11H,2-4,12H2,1H3
InChIKeyVVPSGOTZKOUXLS-UHFFFAOYSA-N
XLogP5.19
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.82
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 3766898
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one (CID 2254928) is 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one is CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)c(Cl)cc12.
What is the InChIKey of 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one?
The InChIKey is VVPSGOTZKOUXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO4/c1-2-3-4-14-9-21(25)27-19-11-20(17(22)10-16(14)19)26-12-18(24)13-5-7-15(23)8-6-13/h5-11H,2-4,12H2,1H3.
What are the key properties of 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one?
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one has a molecular weight of 388.82 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2254928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).