2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C17H11ClF3NO7 — CID 140847103

IUPAC2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCC(O)C(=O)OC(=O)c1cc(Oc2ccc(C(F)(F)F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClF3NO7/c1-8(23)15(24)29-16(25)11-6-9(3-5-14(11)22(26)27)28-10-2-4-12(13(18)7-10)17(19,20)21/h2-8,23H,1H3
InChIKeyNIKPLLDFASVVFH-UHFFFAOYSA-N
MW433.72 g/mol
LogP4.12
Rot. Bonds5

About 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 140847103) has the molecular formula C17H11ClF3NO7 and a molecular weight of 433.72 g/mol. Its IUPAC name is 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID140847103
Molecular FormulaC17H11ClF3NO7
Molecular Weight433.72 g/mol
Exact Mass433.02
IUPAC Name2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCC(O)C(=O)OC(=O)c1cc(Oc2ccc(C(F)(F)F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClF3NO7/c1-8(23)15(24)29-16(25)11-6-9(3-5-14(11)22(26)27)28-10-2-4-12(13(18)7-10)17(19,20)21/h2-8,23H,1H3
InChIKeyNIKPLLDFASVVFH-UHFFFAOYSA-N
XLogP4.12
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.72
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 139632324
methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
CID 20519122
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88750935
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 140847103) is 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is CC(O)C(=O)OC(=O)c1cc(Oc2ccc(C(F)(F)F)c(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is NIKPLLDFASVVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO7/c1-8(23)15(24)29-16(25)11-6-9(3-5-14(11)22(26)27)28-10-2-4-12(13(18)7-10)17(19,20)21/h2-8,23H,1H3.
What are the key properties of 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 433.72 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl 5-[3-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 140847103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).