[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate

C32H24ClF3O6 — CID 2074828

IUPAC[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc3c2)cc(C)c1Cl
InChIInChI=1S/C32H24ClF3O6/c1-18-14-24(15-19(2)28(18)33)39-13-5-8-27(37)40-23-11-12-25-26(17-23)42-31(32(34,35)36)30(29(25)38)41-22-10-9-20-6-3-4-7-21(20)16-22/h3-4,6-7,9-12,14-17H,5,8,13H2,1-2H3
InChIKeyHIGZMQQHGOKPBZ-UHFFFAOYSA-N
MW596.99 g/mol
LogP8.79
Rot. Bonds8

About [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate

[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 2074828) has the molecular formula C32H24ClF3O6 and a molecular weight of 596.99 g/mol. Its IUPAC name is [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID2074828
Molecular FormulaC32H24ClF3O6
Molecular Weight596.99 g/mol
Exact Mass596.12
IUPAC Name[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc3c2)cc(C)c1Cl
InChIInChI=1S/C32H24ClF3O6/c1-18-14-24(15-19(2)28(18)33)39-13-5-8-27(37)40-23-11-12-25-26(17-23)42-31(32(34,35)36)30(29(25)38)41-22-10-9-20-6-3-4-7-21(20)16-22/h3-4,6-7,9-12,14-17H,5,8,13H2,1-2H3
InChIKeyHIGZMQQHGOKPBZ-UHFFFAOYSA-N
XLogP8.79
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3680436
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
ethyl 2-[6-ethyl-3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 2337444
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398564

Frequently Asked Questions

What is the IUPAC name of [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate (CID 2074828) is [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc3c2)cc(C)c1Cl.
What is the InChIKey of [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is HIGZMQQHGOKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF3O6/c1-18-14-24(15-19(2)28(18)33)39-13-5-8-27(37)40-23-11-12-25-26(17-23)42-31(32(34,35)36)30(29(25)38)41-22-10-9-20-6-3-4-7-21(20)16-22/h3-4,6-7,9-12,14-17H,5,8,13H2,1-2H3.
What are the key properties of [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 596.99 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 2074828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).