[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate

C26H18ClF3O7 — CID 4066518

IUPAC[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C(C)Oc4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C26H18ClF3O7/c1-14(34-17-5-3-15(27)4-6-17)25(32)36-19-11-12-20-21(13-19)37-24(26(28,29)30)23(22(20)31)35-18-9-7-16(33-2)8-10-18/h3-14H,1-2H3
InChIKeyUBLULVVCZWMRNX-UHFFFAOYSA-N
MW534.87 g/mol
LogP6.64
Rot. Bonds7

About [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate

[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate (PubChem CID 4066518) has the molecular formula C26H18ClF3O7 and a molecular weight of 534.87 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
PubChem CID4066518
Molecular FormulaC26H18ClF3O7
Molecular Weight534.87 g/mol
Exact Mass534.07
IUPAC Name[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C(C)Oc4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C26H18ClF3O7/c1-14(34-17-5-3-15(27)4-6-17)25(32)36-19-11-12-20-21(13-19)37-24(26(28,29)30)23(22(20)31)35-18-9-7-16(33-2)8-10-18/h3-14H,1-2H3
InChIKeyUBLULVVCZWMRNX-UHFFFAOYSA-N
XLogP6.64
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 3794746
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4028987
[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 5198197
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973391

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate (CID 4066518) is [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate is COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C(C)Oc4ccc(Cl)cc4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate?
The InChIKey is UBLULVVCZWMRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3O7/c1-14(34-17-5-3-15(27)4-6-17)25(32)36-19-11-12-20-21(13-19)37-24(26(28,29)30)23(22(20)31)35-18-9-7-16(33-2)8-10-18/h3-14H,1-2H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate?
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate has a molecular weight of 534.87 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 4066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).