propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate

C19H18ClF3O3 — CID 121367634

IUPACpropyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCCCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C19H18ClF3O3/c1-3-9-25-18(24)13-5-4-6-16(20)14(13)11-26-17-8-7-12(2)10-15(17)19(21,22)23/h4-8,10H,3,9,11H2,1-2H3
InChIKeyRQZXKRVOITWNET-UHFFFAOYSA-N
MW386.80 g/mol
LogP5.81
Rot. Bonds6

About propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate

propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 121367634) has the molecular formula C19H18ClF3O3 and a molecular weight of 386.80 g/mol. Its IUPAC name is propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID121367634
Molecular FormulaC19H18ClF3O3
Molecular Weight386.80 g/mol
Exact Mass386.09
IUPAC Namepropyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCCCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C(F)(F)F
InChIInChI=1S/C19H18ClF3O3/c1-3-9-25-18(24)13-5-4-6-16(20)14(13)11-26-17-8-7-12(2)10-15(17)19(21,22)23/h4-8,10H,3,9,11H2,1-2H3
InChIKeyRQZXKRVOITWNET-UHFFFAOYSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.80
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367617
propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367607
propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
CID 121367531
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
CID 160958267
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
CID 160725472
N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932724
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560

Frequently Asked Questions

What is the IUPAC name of propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate (CID 121367634) is propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate is CCCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C(F)(F)F.
What is the InChIKey of propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is RQZXKRVOITWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O3/c1-3-9-25-18(24)13-5-4-6-16(20)14(13)11-26-17-8-7-12(2)10-15(17)19(21,22)23/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 386.80 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 121367634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).