methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate

C21H16ClF3O4 — CID 139632324

IUPACmethyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc2ccc(Oc3ccc(C(F)(F)F)c(Cl)c3)cc2c1
InChIInChI=1S/C21H16ClF3O4/c1-12(20(26)27-2)28-15-5-3-13-4-6-16(10-14(13)9-15)29-17-7-8-18(19(22)11-17)21(23,24)25/h3-12H,1-2H3/t12-/m1/s1
InChIKeyQZBYSSUKKOUOFR-GFCCVEGCSA-N
MW424.80 g/mol
LogP6.24
Rot. Bonds5

About methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate

methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate (PubChem CID 139632324) has the molecular formula C21H16ClF3O4 and a molecular weight of 424.80 g/mol. Its IUPAC name is methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
PubChem CID139632324
Molecular FormulaC21H16ClF3O4
Molecular Weight424.80 g/mol
Exact Mass424.07
IUPAC Namemethyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc2ccc(Oc3ccc(C(F)(F)F)c(Cl)c3)cc2c1
InChIInChI=1S/C21H16ClF3O4/c1-12(20(26)27-2)28-15-5-3-13-4-6-16(10-14(13)9-15)29-17-7-8-18(19(22)11-17)21(23,24)25/h3-12H,1-2H3/t12-/m1/s1
InChIKeyQZBYSSUKKOUOFR-GFCCVEGCSA-N
XLogP6.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.80
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 141326573
2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 19978816
methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
CID 174470563
methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
CID 15051899
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 2427450
methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate
CID 57018174
2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 140847103
azane;2-[4-[2,5-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 171926213
2-(3,4-dichlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 13052546

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
The IUPAC name of methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate (CID 139632324) is methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate.
What is the SMILES notation for methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
The canonical SMILES for methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate is COC(=O)[C@@H](C)Oc1ccc2ccc(Oc3ccc(C(F)(F)F)c(Cl)c3)cc2c1.
What is the InChIKey of methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
The InChIKey is QZBYSSUKKOUOFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16ClF3O4/c1-12(20(26)27-2)28-15-5-3-13-4-6-16(10-14(13)9-15)29-17-7-8-18(19(22)11-17)21(23,24)25/h3-12H,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate has a molecular weight of 424.80 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 139632324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).