7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one

C14H12ClF3O3 — CID 159075994

IUPAC7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one
SMILESCCCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1Cl
InChIInChI=1S/C14H12ClF3O3/c1-2-3-6-20-10-5-4-8-9(14(16,17)18)7-11(19)21-13(8)12(10)15/h4-5,7H,2-3,6H2,1H3
InChIKeyKAGIUDSLJQJQDL-UHFFFAOYSA-N
MW320.69 g/mol
LogP4.64
Rot. Bonds4

About 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one

7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one (PubChem CID 159075994) has the molecular formula C14H12ClF3O3 and a molecular weight of 320.69 g/mol. Its IUPAC name is 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one
PubChem CID159075994
Molecular FormulaC14H12ClF3O3
Molecular Weight320.69 g/mol
Exact Mass320.04
IUPAC Name7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one
SMILESCCCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1Cl
InChIInChI=1S/C14H12ClF3O3/c1-2-3-6-20-10-5-4-8-9(14(16,17)18)7-11(19)21-13(8)12(10)15/h4-5,7H,2-3,6H2,1H3
InChIKeyKAGIUDSLJQJQDL-UHFFFAOYSA-N
XLogP4.64
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-(6-aminohexoxy)-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 89009766
7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 881569
3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one
CID 162557380
4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one
CID 91002320
7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 87480962
4-hydroxy-3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-1-propan-2-ylimidazol-2-one
CID 91293803
4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one
CID 90776894
4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one
CID 91039668
5-methyl-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
CID 87263742
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
4-butoxy-3-chloro-5-(trifluoromethyl)aniline
CID 154260016
2-amino-N-formyl-2-(4-methylphenyl)-N-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]propanamide
CID 143856029

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one (CID 159075994) is 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one is CCCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1Cl.
What is the InChIKey of 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one?
The InChIKey is KAGIUDSLJQJQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3O3/c1-2-3-6-20-10-5-4-8-9(14(16,17)18)7-11(19)21-13(8)12(10)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one?
7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one has a molecular weight of 320.69 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 159075994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).