methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate

C20H16ClF3O4 — CID 141097858

IUPACmethyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Oc2cc3c(cc2Cl)C=CC(C(F)(F)F)O3)cc1
InChIInChI=1S/C20H16ClF3O4/c1-26-19(25)9-4-12-2-6-14(7-3-12)27-17-11-16-13(10-15(17)21)5-8-18(28-16)20(22,23)24/h2-3,5-8,10-11,18H,4,9H2,1H3
InChIKeyPUDMESBSDHKBOT-UHFFFAOYSA-N
MW412.79 g/mol
LogP5.57
Rot. Bonds5

About methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate

methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate (PubChem CID 141097858) has the molecular formula C20H16ClF3O4 and a molecular weight of 412.79 g/mol. Its IUPAC name is methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate
PubChem CID141097858
Molecular FormulaC20H16ClF3O4
Molecular Weight412.79 g/mol
Exact Mass412.07
IUPAC Namemethyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Oc2cc3c(cc2Cl)C=CC(C(F)(F)F)O3)cc1
InChIInChI=1S/C20H16ClF3O4/c1-26-19(25)9-4-12-2-6-14(7-3-12)27-17-11-16-13(10-15(17)21)5-8-18(28-16)20(22,23)24/h2-3,5-8,10-11,18H,4,9H2,1H3
InChIKeyPUDMESBSDHKBOT-UHFFFAOYSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate (CID 141097858) is methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate is COC(=O)CCc1ccc(Oc2cc3c(cc2Cl)C=CC(C(F)(F)F)O3)cc1.
What is the InChIKey of methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate?
The InChIKey is PUDMESBSDHKBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O4/c1-26-19(25)9-4-12-2-6-14(7-3-12)27-17-11-16-13(10-15(17)21)5-8-18(28-16)20(22,23)24/h2-3,5-8,10-11,18H,4,9H2,1H3.
What are the key properties of methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate?
methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate has a molecular weight of 412.79 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[6-chloro-2-(trifluoromethyl)-2H-chromen-7-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 141097858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).