methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate

C24H19ClF3NO5 — CID 14517120

IUPACmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C(=O)Nc1ccccc1
InChIInChI=1S/C24H19ClF3NO5/c1-14(23(31)32-2)33-21-13-17(34-20-11-8-15(12-19(20)25)24(26,27)28)9-10-18(21)22(30)29-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,29,30)
InChIKeyXXNZJPDKMQRVSI-UHFFFAOYSA-N
MW493.87 g/mol
LogP6.34
Rot. Bonds7

About methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate (PubChem CID 14517120) has the molecular formula C24H19ClF3NO5 and a molecular weight of 493.87 g/mol. Its IUPAC name is methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
PubChem CID14517120
Molecular FormulaC24H19ClF3NO5
Molecular Weight493.87 g/mol
Exact Mass493.09
IUPAC Namemethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C(=O)Nc1ccccc1
InChIInChI=1S/C24H19ClF3NO5/c1-14(23(31)32-2)33-21-13-17(34-20-11-8-15(12-19(20)25)24(26,27)28)9-10-18(21)22(30)29-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,29,30)
InChIKeyXXNZJPDKMQRVSI-UHFFFAOYSA-N
XLogP6.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate with MolForge

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
CID 15022509
methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
CID 70569196
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]oxybenzoic acid
CID 14554246
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
methyl 2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoate
CID 5072001
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
CID 15022451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate?
The IUPAC name of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate (CID 14517120) is methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate?
The canonical SMILES for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate is COC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate?
The InChIKey is XXNZJPDKMQRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO5/c1-14(23(31)32-2)33-21-13-17(34-20-11-8-15(12-19(20)25)24(26,27)28)9-10-18(21)22(30)29-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,29,30).
What are the key properties of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate?
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate has a molecular weight of 493.87 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate is sourced from PubChem (CID 14517120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).